PubChemLite - Quinaprilat (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

InChIKey

FLSLEGPOVLMJMN-YSSFQJQWSA-N

Compound name

(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-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]+	411.19145	196.1
[M+Na]+	433.17339	196.6
[M-H]-	409.17689	197.8
[M+NH4]+	428.21799	203.1
[M+K]+	449.14733	193.4
[M+H-H2O]+	393.18143	186.8
[M+HCOO]-	455.18237	207.3
[M+CH3COO]-	469.19802	224.9
[M+Na-2H]-	431.15884	193.8
[M]+	410.18362	193.0
[M]-	410.18472	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19145

196.1

[M+Na]+

433.17339

196.6

[M-H]-

409.17689

197.8

[M+NH4]+

428.21799

203.1

[M+K]+

449.14733

193.4

[M+H-H2O]+

393.18143

186.8

[M+HCOO]-

455.18237

207.3

[M+CH3COO]-

469.19802

224.9

[M+Na-2H]-

431.15884

193.8

[M]+

410.18362

193.0

[M]-

410.18472

193.0

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

Quinaprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe