Fasidotril (C23H25NO6S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC3=C(C=C2)OCO3)CSC(=O)C

InChI

InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)/t15-,19+/m0/s1

InChIKey

KKBIUAUSZKGNOA-HNAYVOBHSA-N

Compound name

benzyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate

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]+	444.147536	209.1
[M+Na]+	466.129478	211.0
[M-H]-	442.132984	216.6
[M+NH4]+	461.174083	217.5
[M+K]+	482.103418	211.0
[M+H-H2O]+	426.137520	201.6
[M+HCOO]-	488.138461	220.6
[M+CH3COO]-	502.154111	229.4
[M+Na-2H]-	464.114926	206.4
[M]+	443.13971142	215.8
[M]-	443.14080858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.147536

209.1

[M+Na]+

466.129478

211.0

[M-H]-

442.132984

216.6

[M+NH4]+

461.174083

217.5

[M+K]+

482.103418

211.0

[M+H-H2O]+

426.137520

201.6

[M+HCOO]-

488.138461

220.6

[M+CH3COO]-

502.154111

229.4

[M+Na-2H]-

464.114926

206.4

[M]+

443.13971142

215.8

[M]-

443.14080858

215.8

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

Fasidotril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe