CID 71244

Rentiapril

Structural Information

Molecular Formula
C13H15NO4S2
SMILES
C1[C@H](N([C@H](S1)C2=CC=CC=C2O)C(=O)CCS)C(=O)O
InChI
InChI=1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1
InChIKey
BSHDUMDXSRLRBI-JOYOIKCWSA-N
Compound name
(2R,4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

48
References

1803
Patents

313.04425 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05153 168.4
[M+Na]+ 336.03347 174.8
[M-H]- 312.03697 170.9
[M+NH4]+ 331.07807 182.8
[M+K]+ 352.00741 169.9
[M+H-H2O]+ 296.04151 162.7
[M+HCOO]- 358.04245 175.3
[M+CH3COO]- 372.05810 196.8
[M+Na-2H]- 334.01892 163.8
[M]+ 313.04370 169.7
[M]- 313.04480 169.7
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