PubChemLite - Razuprotafib (C26H26N4O6S3)

Structural Information

Molecular Formula

SMILES

COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)NS(=O)(=O)O)C3=CSC(=N3)C4=CC=CS4

InChI

InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1

InChIKey

KWJDHELCGJFUHW-SFTDATJTSA-N

Compound name

[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic 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]+	587.10872	232.0
[M+Na]+	609.09066	234.2
[M-H]-	585.09416	240.7
[M+NH4]+	604.13526	235.6
[M+K]+	625.06460	228.2
[M+H-H2O]+	569.09870	224.9
[M+HCOO]-	631.09964	238.9
[M+CH3COO]-	645.11529	248.8
[M+Na-2H]-	607.07611	233.7
[M]+	586.10089	236.0
[M]-	586.10199	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.10872

232.0

[M+Na]+

609.09066

234.2

[M-H]-

585.09416

240.7

[M+NH4]+

604.13526

235.6

[M+K]+

625.06460

228.2

[M+H-H2O]+

569.09870

224.9

[M+HCOO]-

631.09964

238.9

[M+CH3COO]-

645.11529

248.8

[M+Na-2H]-

607.07611

233.7

[M]+

586.10089

236.0

[M]-

586.10199

236.0

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

Razuprotafib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe