PubChemLite - 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]+	444.14754	203.2
[M+Na]+	466.12948	210.7
[M+NH4]+	461.17408	207.7
[M+K]+	482.10342	207.3
[M-H]-	442.13298	207.1
[M+Na-2H]-	464.11493	204.9
[M]+	443.13971	205.4
[M]-	443.14081	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14754

203.2

[M+Na]+

466.12948

210.7

[M+NH4]+

461.17408

207.7

[M+K]+

482.10342

207.3

[M-H]-

442.13298

207.1

[M+Na-2H]-

464.11493

204.9

[M]+

443.13971

205.4

[M]-

443.14081

205.4

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