Oprea1_580120 (C25H26N6O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=CC=CC=C4N(C3=O)CN5CCOCC5

InChI

InChI=1S/C25H26N6O6S/c1-35-22-23(26-15-27-24(22)36-2)29-38(33,34)18-9-7-17(8-10-18)28-21-19-5-3-4-6-20(19)31(25(21)32)16-30-11-13-37-14-12-30/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,29)

InChIKey

LFRJTRDEYKZQJD-UHFFFAOYSA-N

Compound name

N-(5,6-dimethoxypyrimidin-4-yl)-4-[[1-(morpholin-4-ylmethyl)-2-oxoindol-3-ylidene]amino]benzenesulfonamide

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]+	539.170726	224.7
[M+Na]+	561.152668	230.4
[M-H]-	537.156174	234.8
[M+NH4]+	556.197273	225.4
[M+K]+	577.126608	226.3
[M+H-H2O]+	521.160710	212.8
[M+HCOO]-	583.161651	235.3
[M+CH3COO]-	597.177301	230.7
[M+Na-2H]-	559.138116	226.7
[M]+	538.16290142	228.5
[M]-	538.16399858	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.170726

224.7

[M+Na]+

561.152668

230.4

[M-H]-

537.156174

234.8

[M+NH4]+

556.197273

225.4

[M+K]+

577.126608

226.3

[M+H-H2O]+

521.160710

212.8

[M+HCOO]-

583.161651

235.3

[M+CH3COO]-

597.177301

230.7

[M+Na-2H]-

559.138116

226.7

[M]+

538.16290142

228.5

[M]-

538.16399858

228.5

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

Oprea1_580120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe