CID 16197743

Kaakkaakaakkaakwakkaa

Structural Information

Molecular Formula
C98H175N31O22
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](C)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](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)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)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C98H175N31O22/c1-54(114-88(140)67(108)33-14-23-43-99)78(130)110-60(7)84(136)122-73(39-19-28-48-104)93(145)126-70(36-16-25-45-101)90(142)116-56(3)80(132)111-59(6)83(135)121-69(35-15-24-44-100)89(141)115-55(2)79(131)112-61(8)85(137)123-74(40-20-29-49-105)94(146)127-71(37-17-26-46-102)91(143)117-57(4)81(133)113-62(9)86(138)125-76(42-22-31-51-107)96(148)129-77(52-65-53-109-68-34-13-12-32-66(65)68)97(149)119-63(10)87(139)124-75(41-21-30-50-106)95(147)128-72(38-18-27-47-103)92(144)118-58(5)82(134)120-64(11)98(150)151/h12-13,32,34,53-64,67,69-77,109H,14-31,33,35-52,99-108H2,1-11H3,(H,110,130)(H,111,132)(H,112,131)(H,113,133)(H,114,140)(H,115,141)(H,116,142)(H,117,143)(H,118,144)(H,119,149)(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,139)(H,125,138)(H,126,145)(H,127,146)(H,128,147)(H,129,148)(H,150,151)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
InChIKey
NXILAUHIBQUDBG-NACVAYIOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2138.3528 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2139.3601 404.9
[M+Na]+ 2161.3420 380.5
[M-H]- 2137.3455 404.4
[M+NH4]+ 2156.3866 391.0
[M+K]+ 2177.3160 384.9
[M+H-H2O]+ 2121.3501 376.2
[M+HCOO]- 2183.3510 386.0
[M+CH3COO]- 2197.3667 383.1
[M+Na-2H]- 2159.3275 425.6
[M]+ 2138.3523 339.9
[M]- 2138.3533 339.9
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.