CID 16186490

Kkkklvlaflfff

Structural Information

Molecular Formula
C86H133N17O14
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C86H133N17O14/c1-53(2)46-66(101-85(115)73(56(7)8)103-84(114)68(48-55(5)6)97-78(108)65(41-25-29-45-90)95-77(107)64(40-24-28-44-89)94-76(106)63(39-23-27-43-88)93-75(105)62(91)38-22-26-42-87)79(109)92-57(9)74(104)96-69(49-58-30-14-10-15-31-58)81(111)98-67(47-54(3)4)80(110)99-70(50-59-32-16-11-17-33-59)82(112)100-71(51-60-34-18-12-19-35-60)83(113)102-72(86(116)117)52-61-36-20-13-21-37-61/h10-21,30-37,53-57,62-73H,22-29,38-52,87-91H2,1-9H3,(H,92,109)(H,93,105)(H,94,106)(H,95,107)(H,96,104)(H,97,108)(H,98,111)(H,99,110)(H,100,112)(H,101,115)(H,102,113)(H,103,114)(H,116,117)/t57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKey
BLFAGTROTRGFEI-FJQHRURTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1628.0219 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1629.0292 396.9
[M+Na]+ 1651.0111 383.7
[M-H]- 1627.0146 406.8
[M+NH4]+ 1646.0557 394.4
[M+K]+ 1666.9851 383.5
[M+H-H2O]+ 1611.0192 364.4
[M+HCOO]- 1673.0201 390.7
[M+CH3COO]- 1687.0358 389.2
[M+Na-2H]- 1648.9966 444.5
[M]+ 1628.0214 411.6
[M]- 1628.0224 411.6
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.