PubChemLite - Zabiciprilat (C21H28N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1[C@@H](C2CCC1CC2)C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H28N2O5/c1-13(22-17(20(25)26)12-7-14-5-3-2-4-6-14)19(24)23-16-10-8-15(9-11-16)18(23)21(27)28/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16?,17-,18-/m0/s1

InChIKey

HBZJVGFXZTUXNI-XMQLQKOFSA-N

Compound name

(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-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]+	389.20711	189.3
[M+Na]+	411.18905	186.8
[M-H]-	387.19255	183.0
[M+NH4]+	406.23365	200.8
[M+K]+	427.16299	185.2
[M+H-H2O]+	371.19709	182.7
[M+HCOO]-	433.19803	191.5
[M+CH3COO]-	447.21368	225.2
[M+Na-2H]-	409.17450	191.6
[M]+	388.19928	188.6
[M]-	388.20038	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.20711

189.3

[M+Na]+

411.18905

186.8

[M-H]-

387.19255

183.0

[M+NH4]+

406.23365

200.8

[M+K]+

427.16299

185.2

[M+H-H2O]+

371.19709

182.7

[M+HCOO]-

433.19803

191.5

[M+CH3COO]-

447.21368

225.2

[M+Na-2H]-

409.17450

191.6

[M]+

388.19928

188.6

[M]-

388.20038

188.6

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

Zabiciprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe