CID 481428

Chembl307166

Structural Information

Molecular Formula
C38H56N6O12
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)CC2=CC=CC=C2
InChI
InChI=1S/C38H56N6O12/c1-7-12-25(38(55)56)40-35(52)28-16-24(15-23-13-10-9-11-14-23)19-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(18-30(48)49)41-33(50)26(17-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
BBEQAMZAGHBWFK-RHWOVPMSSA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-benzylpyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.3956 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.40288 269.4
[M+Na]+ 811.38482 266.6
[M-H]- 787.38832 275.1
[M+NH4]+ 806.42942 271.6
[M+K]+ 827.35876 262.3
[M+H-H2O]+ 771.39286 246.6
[M+HCOO]- 833.39380 272.1
[M+CH3COO]- 847.40945 305.3
[M+Na-2H]- 809.37027 301.1
[M]+ 788.39505 305.3
[M]- 788.39615 305.3
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.