PubChemLite - Benazeprilat (C22H24N2O5)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O

InChI

InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1

InChIKey

MADRIHWFJGRSBP-ROUUACIJSA-N

Compound name

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic 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]+	397.17580	191.2
[M+Na]+	419.15774	192.9
[M-H]-	395.16124	195.1
[M+NH4]+	414.20234	199.0
[M+K]+	435.13168	194.5
[M+H-H2O]+	379.16578	183.2
[M+HCOO]-	441.16672	204.8
[M+CH3COO]-	455.18237	221.3
[M+Na-2H]-	417.14319	190.8
[M]+	396.16797	186.7
[M]-	396.16907	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.17580

191.2

[M+Na]+

419.15774

192.9

[M-H]-

395.16124

195.1

[M+NH4]+

414.20234

199.0

[M+K]+

435.13168

194.5

[M+H-H2O]+

379.16578

183.2

[M+HCOO]-

441.16672

204.8

[M+CH3COO]-

455.18237

221.3

[M+Na-2H]-

417.14319

190.8

[M]+

396.16797

186.7

[M]-

396.16907

186.7

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

Benazeprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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