CID 3008390

Chembl312159

Structural Information

Molecular Formula
C31H44N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC=C3)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C31H44N4O7/c1-19(2)25(33-28(38)26(32-20(3)36)22-12-8-5-9-13-22)29(39)35-17-23(42-18-21-10-6-4-7-11-21)16-24(35)27(37)34-31(14-15-31)30(40)41/h4,6-7,10-11,19,22-26H,5,8-9,12-18H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)/t23-,24+,25+,26+/m1/s1
InChIKey
NRGUTYPYLJZUCX-RSYZFUPGSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.321 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.32828 222.4
[M+Na]+ 607.31022 217.5
[M-H]- 583.31372 229.4
[M+NH4]+ 602.35482 220.4
[M+K]+ 623.28416 216.9
[M+H-H2O]+ 567.31826 216.5
[M+HCOO]- 629.31920 231.5
[M+CH3COO]- 643.33485 261.9
[M+Na-2H]- 605.29567 214.1
[M]+ 584.32045 220.2
[M]- 584.32155 220.2
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.