CID 9886079

Gemopatrilat

Structural Information

Molecular Formula
C19H26N2O4S
SMILES
CC1(CCC[C@@H](C(=O)N1CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)S)C
InChI
InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
InChIKey
YRSVDSQRGBYVIY-GJZGRUSLSA-N
Compound name
2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

4628
Patents

378.16132 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16860 185.4
[M+Na]+ 401.15054 191.2
[M+NH4]+ 396.19514 190.7
[M+K]+ 417.12448 185.5
[M-H]- 377.15404 186.0
[M+Na-2H]- 399.13599 189.2
[M]+ 378.16077 186.6
[M]- 378.16187 186.6
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

patents stripe