PubChemLite - Oprea1_820618 (C25H26N6O5S)

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)CN5CCCC5

InChI

InChI=1S/C25H26N6O5S/c1-35-22-23(26-15-27-24(22)36-2)29-37(33,34)18-11-9-17(10-12-18)28-21-19-7-3-4-8-20(19)31(25(21)32)16-30-13-5-6-14-30/h3-4,7-12,15H,5-6,13-14,16H2,1-2H3,(H,26,27,29)

InChIKey

NPALGMSGYJQGOQ-UHFFFAOYSA-N

Compound name

N-(5,6-dimethoxypyrimidin-4-yl)-4-[[2-oxo-1-(pyrrolidin-1-ylmethyl)indol-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]+	523.17578	221.6
[M+Na]+	545.15772	228.3
[M-H]-	521.16122	232.4
[M+NH4]+	540.20232	226.7
[M+K]+	561.13166	223.2
[M+H-H2O]+	505.16576	211.4
[M+HCOO]-	567.16670	235.4
[M+CH3COO]-	581.18235	228.8
[M+Na-2H]-	543.14317	221.2
[M]+	522.16795	226.3
[M]-	522.16905	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.17578

221.6

[M+Na]+

545.15772

228.3

[M-H]-

521.16122

232.4

[M+NH4]+

540.20232

226.7

[M+K]+

561.13166

223.2

[M+H-H2O]+

505.16576

211.4

[M+HCOO]-

567.16670

235.4

[M+CH3COO]-

581.18235

228.8

[M+Na-2H]-

543.14317

221.2

[M]+

522.16795

226.3

[M]-

522.16905

226.3

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

Oprea1_820618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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