CID 3008407

Chembl310017

Structural Information

Molecular Formula
C30H44N4O7S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CS)C(=O)O)OCC2=CC=CC=C2)NC(=O)[C@H](C3CCCCC3)NC(=O)C
InChI
InChI=1S/C30H44N4O7S/c1-18(2)25(33-28(37)26(31-19(3)35)21-12-8-5-9-13-21)29(38)34-15-22(41-16-20-10-6-4-7-11-20)14-24(34)27(36)32-23(17-42)30(39)40/h4,6-7,10-11,18,21-26,42H,5,8-9,12-17H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,39,40)/t22-,23+,24+,25+,26+/m1/s1
InChIKey
CVXZCUBQCBCFQW-RXBPMRIASA-N
Compound name
(2R)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2931 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30038 239.4
[M+Na]+ 627.28232 230.9
[M-H]- 603.28582 242.5
[M+NH4]+ 622.32692 238.9
[M+K]+ 643.25626 231.6
[M+H-H2O]+ 587.29036 230.8
[M+HCOO]- 649.29130 242.0
[M+CH3COO]- 663.30695 265.2
[M+Na-2H]- 625.26777 227.7
[M]+ 604.29255 236.3
[M]- 604.29365 236.3
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.