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	204.2
[M+NH4]+	428.21799	199.9
[M+K]+	449.14733	200.7
[M-H]-	409.17689	196.9
[M+Na-2H]-	431.15884	198.7
[M]+	410.18362	196.9
[M]-	410.18472	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19145

196.1

[M+Na]+

433.17339

204.2

[M+NH4]+

428.21799

199.9

[M+K]+

449.14733

200.7

[M-H]-

409.17689

196.9

[M+Na-2H]-

431.15884

198.7

[M]+

410.18362

196.9

[M]-

410.18472

196.9

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