PubChemLite - Gsk837149a (C23H22N8O5S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC(=N4)C

InChI

InChI=1S/C23H22N8O5S2/c1-15-11-13-24-21(26-15)30-37(33,34)19-7-3-17(4-8-19)28-23(32)29-18-5-9-20(10-6-18)38(35,36)31-22-25-14-12-16(2)27-22/h3-14H,1-2H3,(H,24,26,30)(H,25,27,31)(H2,28,29,32)

InChIKey

RSINKZJTTORDAJ-UHFFFAOYSA-N

Compound name

1,3-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea

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]+	555.12278	221.9
[M+Na]+	577.10472	227.1
[M-H]-	553.10822	228.8
[M+NH4]+	572.14932	219.5
[M+K]+	593.07866	218.8
[M+H-H2O]+	537.11276	210.6
[M+HCOO]-	599.11370	231.7
[M+CH3COO]-	613.12935	251.9
[M+Na-2H]-	575.09017	231.7
[M]+	554.11495	223.1
[M]-	554.11605	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.12278

221.9

[M+Na]+

577.10472

227.1

[M-H]-

553.10822

228.8

[M+NH4]+

572.14932

219.5

[M+K]+

593.07866

218.8

[M+H-H2O]+

537.11276

210.6

[M+HCOO]-

599.11370

231.7

[M+CH3COO]-

613.12935

251.9

[M+Na-2H]-

575.09017

231.7

[M]+

554.11495

223.1

[M]-

554.11605

223.1

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

Gsk837149a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe