Zabicipril (C23H32N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](C3CCC2CC3)C(=O)O

InChI

InChI=1S/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/t15-,17?,18?,19-,20-/m0/s1

InChIKey

OMGPCTGQLHHVDU-SSXGPBTGSA-N

Compound name

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]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]+	417.238376	198.6
[M+Na]+	439.220318	195.6
[M-H]-	415.223824	193.3
[M+NH4]+	434.264923	209.6
[M+K]+	455.194258	194.2
[M+H-H2O]+	399.228360	191.3
[M+HCOO]-	461.229301	201.6
[M+CH3COO]-	475.244951	232.3
[M+Na-2H]-	437.205766	200.1
[M]+	416.23055142	200.1
[M]-	416.23164858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.238376

198.6

[M+Na]+

439.220318

195.6

[M-H]-

415.223824

193.3

[M+NH4]+

434.264923

209.6

[M+K]+

455.194258

194.2

[M+H-H2O]+

399.228360

191.3

[M+HCOO]-

461.229301

201.6

[M+CH3COO]-

475.244951

232.3

[M+Na-2H]-

437.205766

200.1

[M]+

416.23055142

200.1

[M]-

416.23164858

200.1

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

Zabicipril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe