CID 481424

Chembl265531

Structural Information

Molecular Formula
C38H56N6O13
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)OCC2=CC=CC=C2
InChI
InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(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
BJZUJRBREKDMAU-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

804.39056 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.39784 270.8
[M+Na]+ 827.37978 267.5
[M-H]- 803.38328 276.5
[M+NH4]+ 822.42438 272.7
[M+K]+ 843.35372 263.4
[M+H-H2O]+ 787.38782 248.0
[M+HCOO]- 849.38876 273.2
[M+CH3COO]- 863.40441 307.2
[M+Na-2H]- 825.36523 302.3
[M]+ 804.39001 305.1
[M]- 804.39111 305.1
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.