PubChemLite - Fosinopril (C30H46NO7P)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H](C(C)C)O[P@@](=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3

InChI

InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39+/m1/s1

InChIKey

BIDNLKIUORFRQP-FLODCBCLSA-N

Compound name

(2S,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	564.30848	236.1
[M+Na]+	586.29042	230.9
[M-H]-	562.29392	238.5
[M+NH4]+	581.33502	238.6
[M+K]+	602.26436	229.8
[M+H-H2O]+	546.29846	224.6
[M+HCOO]-	608.29940	247.6
[M+CH3COO]-	622.31505	250.8
[M+Na-2H]-	584.27587	223.2
[M]+	563.30065	235.5
[M]-	563.30175	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.30848

236.1

[M+Na]+

586.29042

230.9

[M-H]-

562.29392

238.5

[M+NH4]+

581.33502

238.6

[M+K]+

602.26436

229.8

[M+H-H2O]+

546.29846

224.6

[M+HCOO]-

608.29940

247.6

[M+CH3COO]-

622.31505

250.8

[M+Na-2H]-

584.27587

223.2

[M]+

563.30065

235.5

[M]-

563.30175

235.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fosinopril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe