CID 3034048

Zofenoprilat

Structural Information

Molecular Formula
C15H19NO3S2
SMILES
C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKey
UQWLOWFDKAFKAP-WXHSDQCUSA-N
Compound name
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

688
Patents

325.08063 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08791 174.1
[M+Na]+ 348.06985 179.3
[M-H]- 324.07335 177.4
[M+NH4]+ 343.11445 188.5
[M+K]+ 364.04379 174.8
[M+H-H2O]+ 308.07789 167.8
[M+HCOO]- 370.07883 180.6
[M+CH3COO]- 384.09448 202.5
[M+Na-2H]- 346.05530 168.3
[M]+ 325.08008 175.5
[M]- 325.08118 175.5
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