PubChemLite - Ceronapril (C21H33N2O6P)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCCN)OP(=O)(CCCCC2=CC=CC=C2)O)C(=O)O

InChI

InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)/t18-,19-/m0/s1

InChIKey

IFYLTXNCFVRALQ-OALUTQOASA-N

Compound name

(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]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]+	441.21488	206.9
[M+Na]+	463.19682	205.7
[M-H]-	439.20032	205.9
[M+NH4]+	458.24142	213.9
[M+K]+	479.17076	203.4
[M+H-H2O]+	423.20486	196.0
[M+HCOO]-	485.20580	224.9
[M+CH3COO]-	499.22145	226.4
[M+Na-2H]-	461.18227	199.9
[M]+	440.20705	206.5
[M]-	440.20815	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21488

206.9

[M+Na]+

463.19682

205.7

[M-H]-

439.20032

205.9

[M+NH4]+

458.24142

213.9

[M+K]+

479.17076

203.4

[M+H-H2O]+

423.20486

196.0

[M+HCOO]-

485.20580

224.9

[M+CH3COO]-

499.22145

226.4

[M+Na-2H]-

461.18227

199.9

[M]+

440.20705

206.5

[M]-

440.20815

206.5

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

Ceronapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe