CID 86575748

(1r,2s)-1-[[(2s,4r)-4-[[7-(hydroxymethyl)-2-phenyl-4-quinolyl]oxy]-1-[(4r)-thiazolidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C31H32N4O6S
SMILES
C=C[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H]3CSCN3)OC4=CC(=NC5=C4C=CC(=C5)CO)C6=CC=CC=C6
InChI
InChI=1S/C31H32N4O6S/c1-2-20-13-31(20,30(39)40)34-28(37)26-11-21(14-35(26)29(38)25-16-42-17-32-25)41-27-12-23(19-6-4-3-5-7-19)33-24-10-18(15-36)8-9-22(24)27/h2-10,12,20-21,25-26,32,36H,1,11,13-17H2,(H,34,37)(H,39,40)/t20-,21-,25+,26+,31-/m1/s1
InChIKey
GVRNPGQSODFVMY-GEMANPTHSA-N
Compound name
(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxy-1-[(4R)-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2043 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.21158 223.7
[M+Na]+ 611.19352 226.7
[M-H]- 587.19702 231.8
[M+NH4]+ 606.23812 222.3
[M+K]+ 627.16746 220.3
[M+H-H2O]+ 571.20156 218.3
[M+HCOO]- 633.20250 228.3
[M+CH3COO]- 647.21815 227.2
[M+Na-2H]- 609.17897 217.6
[M]+ 588.20375 225.0
[M]- 588.20485 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.