PubChemLite - Schembl2836172 (C25H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NC(=O)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N(C)S(=O)(=O)C)C

InChI

InChI=1S/C25H25FN4O6S2/c1-13-14(2)37-25(28-13)29-21(31)12-35-20-10-17-19(11-18(20)30(4)38(5,33)34)36-23(22(17)24(32)27-3)15-6-8-16(26)9-7-15/h6-11H,12H2,1-5H3,(H,27,32)(H,28,29,31)

InChIKey

JOPGHHPCVXWWJJ-UHFFFAOYSA-N

Compound name

5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

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]+	561.12721	232.8
[M+Na]+	583.10915	240.2
[M-H]-	559.11265	244.0
[M+NH4]+	578.15375	239.8
[M+K]+	599.08309	237.6
[M+H-H2O]+	543.11719	225.3
[M+HCOO]-	605.11813	245.5
[M+CH3COO]-	619.13378	257.6
[M+Na-2H]-	581.09460	231.9
[M]+	560.11938	244.0
[M]-	560.12048	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.12721

232.8

[M+Na]+

583.10915

240.2

[M-H]-

559.11265

244.0

[M+NH4]+

578.15375

239.8

[M+K]+

599.08309

237.6

[M+H-H2O]+

543.11719

225.3

[M+HCOO]-

605.11813

245.5

[M+CH3COO]-

619.13378

257.6

[M+Na-2H]-

581.09460

231.9

[M]+

560.11938

244.0

[M]-

560.12048

244.0

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

Schembl2836172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe