CID 16197745

Akkawkkakkaakkakkwakk

Structural Information

Molecular Formula
C115H201N35O22
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C115H201N35O22/c1-68(128)95(151)137-85(44-16-28-56-120)106(162)142-82(41-13-25-53-117)105(161)135-74(7)101(157)149-94(65-76-67-130-80-39-11-9-37-78(76)80)114(170)147-90(49-21-33-61-125)110(166)145-84(43-15-27-55-119)104(160)134-71(4)98(154)139-87(46-18-30-58-122)108(164)143-81(40-12-24-52-116)102(158)132-69(2)96(152)131-70(3)97(153)138-86(45-17-29-57-121)107(163)144-83(42-14-26-54-118)103(159)133-72(5)99(155)140-88(47-19-31-59-123)109(165)146-91(50-22-34-62-126)112(168)150-93(64-75-66-129-79-38-10-8-36-77(75)79)113(169)136-73(6)100(156)141-89(48-20-32-60-124)111(167)148-92(115(171)172)51-23-35-63-127/h8-11,36-39,66-74,81-94,129-130H,12-35,40-65,116-128H2,1-7H3,(H,131,152)(H,132,158)(H,133,159)(H,134,160)(H,135,161)(H,136,169)(H,137,151)(H,138,153)(H,139,154)(H,140,155)(H,141,156)(H,142,162)(H,143,164)(H,144,163)(H,145,166)(H,146,165)(H,147,170)(H,148,167)(H,149,157)(H,150,168)(H,171,172)/t68-,69-,70-,71-,72-,73-,74-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-/m0/s1
InChIKey
OLVCPOJTSKSUEK-RAEXAQRHSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2424.5686 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2425.5759 375.0
[M+Na]+ 2447.5578 353.5
[M-H]- 2423.5613 373.2
[M+NH4]+ 2442.6024 361.7
[M+K]+ 2463.5318 357.7
[M+H-H2O]+ 2407.5659 349.6
[M+HCOO]- 2469.5668 357.0
[M+CH3COO]- 2483.5825 354.6
[M+Na-2H]- 2445.5433 392.5
[M]+ 2424.5681 308.3
[M]- 2424.5691 308.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.