PubChemLite - Cilazaprilat (C20H27N3O5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](C(=O)N2[C@@H](CCCN2C1)C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1

InChIKey

UVAUYSRYXACKSC-ULQDDVLXSA-N

Compound name

(4S,7S)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-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]+	390.20235	188.6
[M+Na]+	412.18429	188.4
[M-H]-	388.18779	190.3
[M+NH4]+	407.22889	195.1
[M+K]+	428.15823	190.3
[M+H-H2O]+	372.19233	179.3
[M+HCOO]-	434.19327	197.5
[M+CH3COO]-	448.20892	219.5
[M+Na-2H]-	410.16974	186.7
[M]+	389.19452	180.0
[M]-	389.19562	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.20235

188.6

[M+Na]+

412.18429

188.4

[M-H]-

388.18779

190.3

[M+NH4]+

407.22889

195.1

[M+K]+

428.15823

190.3

[M+H-H2O]+

372.19233

179.3

[M+HCOO]-

434.19327

197.5

[M+CH3COO]-

448.20892

219.5

[M+Na-2H]-

410.16974

186.7

[M]+

389.19452

180.0

[M]-

389.19562

180.0

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

Cilazaprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe