Utibapril (C22H31N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)/t14-,16-,18-/m0/s1

InChIKey

FTYVYAGWBXTWTN-ZVZYQTTQSA-N

Compound name

(2S)-5-tert-butyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2H-1,3,4-thiadiazole-2-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]+	450.205736	208.4
[M+Na]+	472.187678	209.8
[M-H]-	448.191184	210.4
[M+NH4]+	467.232283	215.5
[M+K]+	488.161618	207.6
[M+H-H2O]+	432.195720	200.3
[M+HCOO]-	494.196661	216.4
[M+CH3COO]-	508.212311	230.4
[M+Na-2H]-	470.173126	202.4
[M]+	449.19791142	212.5
[M]-	449.19900858	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.205736

208.4

[M+Na]+

472.187678

209.8

[M-H]-

448.191184

210.4

[M+NH4]+

467.232283

215.5

[M+K]+

488.161618

207.6

[M+H-H2O]+

432.195720

200.3

[M+HCOO]-

494.196661

216.4

[M+CH3COO]-

508.212311

230.4

[M+Na-2H]-

470.173126

202.4

[M]+

449.19791142

212.5

[M]-

449.19900858

212.5

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

Utibapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe