CID 481432

Chembl306094

Structural Information

Molecular Formula
C39H58N6O13
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=C(C=C2)C
InChI
InChI=1S/C39H58N6O13/c1-8-10-26(39(56)57)41-36(53)29-15-25(58-19-24-13-11-21(5)12-14-24)18-45(29)38(55)32(20(3)4)43-37(54)33(22(6)9-2)44-35(52)28(17-31(49)50)42-34(51)27(16-30(47)48)40-23(7)46/h11-14,20,22,25-29,32-33H,8-10,15-19H2,1-7H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
GUCCZVAQVHBDSM-QBNRJVCRSA-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-[(4-methylphenyl)methoxy]pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.4062 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.41348 274.9
[M+Na]+ 841.39542 271.8
[M-H]- 817.39892 280.8
[M+NH4]+ 836.44002 276.9
[M+K]+ 857.36936 267.2
[M+H-H2O]+ 801.40346 252.3
[M+HCOO]- 863.40440 277.3
[M+CH3COO]- 877.42005 311.1
[M+Na-2H]- 839.38087 306.8
[M]+ 818.40565 309.4
[M]- 818.40675 309.4
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.