CID 6917956

Pivopril

Structural Information

Molecular Formula
C16H27NO4S
SMILES
C[C@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1
InChI
InChI=1S/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m1/s1
InChIKey
XRKXJJYSKUIIEN-LLVKDONJSA-N
Compound name
2-[cyclopentyl-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2534
Patents

329.16608 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.173356 182.6
[M+Na]+ 352.155298 183.7
[M-H]- 328.158804 184.6
[M+NH4]+ 347.199903 197.9
[M+K]+ 368.129238 183.2
[M+H-H2O]+ 312.163340 176.7
[M+HCOO]- 374.164281 193.1
[M+CH3COO]- 388.179931 209.8
[M+Na-2H]- 350.140746 176.6
[M]+ 329.16553142 184.3
[M]- 329.16662858 184.3
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