PubChemLite - Envometinib (C23H27ClN4O6S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)NC1=CC=CC(=C1Cl)CC2=C(C3=C(C=C(C=C3)OC(=O)N(C)C)OC2=O)CN(C)C

InChI

InChI=1S/C23H27ClN4O6S/c1-25-35(31,32)26-19-8-6-7-14(21(19)24)11-17-18(13-27(2)3)16-10-9-15(33-23(30)28(4)5)12-20(16)34-22(17)29/h6-10,12,25-26H,11,13H2,1-5H3

InChIKey

UNBQMQJVNBHLAP-UHFFFAOYSA-N

Compound name

[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

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]+	523.14128	223.3
[M+Na]+	545.12322	229.3
[M-H]-	521.12672	234.1
[M+NH4]+	540.16782	230.3
[M+K]+	561.09716	228.2
[M+H-H2O]+	505.13126	214.2
[M+HCOO]-	567.13220	237.6
[M+CH3COO]-	581.14785	258.2
[M+Na-2H]-	543.10867	226.0
[M]+	522.13345	235.6
[M]-	522.13455	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.14128

223.3

[M+Na]+

545.12322

229.3

[M-H]-

521.12672

234.1

[M+NH4]+

540.16782

230.3

[M+K]+

561.09716

228.2

[M+H-H2O]+

505.13126

214.2

[M+HCOO]-

567.13220

237.6

[M+CH3COO]-

581.14785

258.2

[M+Na-2H]-

543.10867

226.0

[M]+

522.13345

235.6

[M]-

522.13455

235.6

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

Envometinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe