PubChemLite - Benazepril ethyl ester (C26H32N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1C2=CC=CC=C2CC[C@@H](C1=O)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C26H32N2O5/c1-3-32-24(29)18-28-23-13-9-8-12-20(23)15-17-21(25(28)30)27-22(26(31)33-4-2)16-14-19-10-6-5-7-11-19/h5-13,21-22,27H,3-4,14-18H2,1-2H3/t21-,22-/m0/s1

InChIKey

NKPNCAYTOLXSEG-VXKWHMMOSA-N

Compound name

ethyl (2S)-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate

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]+	453.23838	208.4
[M+Na]+	475.22032	209.3
[M-H]-	451.22382	214.0
[M+NH4]+	470.26492	215.3
[M+K]+	491.19426	211.3
[M+H-H2O]+	435.22836	199.1
[M+HCOO]-	497.22930	223.4
[M+CH3COO]-	511.24495	235.0
[M+Na-2H]-	473.20577	206.7
[M]+	452.23055	208.3
[M]-	452.23165	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.23838

208.4

[M+Na]+

475.22032

209.3

[M-H]-

451.22382

214.0

[M+NH4]+

470.26492

215.3

[M+K]+

491.19426

211.3

[M+H-H2O]+

435.22836

199.1

[M+HCOO]-

497.22930

223.4

[M+CH3COO]-

511.24495

235.0

[M+Na-2H]-

473.20577

206.7

[M]+

452.23055

208.3

[M]-

452.23165

208.3

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

Benazepril ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe