PubChemLite - Nsc644037 (C26H22N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC4=C(C5=CC=CC=C5N=C43)N)C

InChI

InChI=1S/C26H22N6O3S/c1-15-14-16(2)29-26(28-15)32-36(34,35)18-12-10-17(11-13-18)30-25(33)21-8-5-7-20-23(27)19-6-3-4-9-22(19)31-24(20)21/h3-14H,1-2H3,(H2,27,31)(H,30,33)(H,28,29,32)

InChIKey

DJISHDONRUFUKX-UHFFFAOYSA-N

Compound name

9-amino-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acridine-4-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]+	499.15468	217.6
[M+Na]+	521.13662	226.4
[M-H]-	497.14012	225.2
[M+NH4]+	516.18122	221.3
[M+K]+	537.11056	218.4
[M+H-H2O]+	481.14466	206.0
[M+HCOO]-	543.14560	231.3
[M+CH3COO]-	557.16125	224.5
[M+Na-2H]-	519.12207	225.5
[M]+	498.14685	220.8
[M]-	498.14795	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15468

217.6

[M+Na]+

521.13662

226.4

[M-H]-

497.14012

225.2

[M+NH4]+

516.18122

221.3

[M+K]+

537.11056

218.4

[M+H-H2O]+

481.14466

206.0

[M+HCOO]-

543.14560

231.3

[M+CH3COO]-

557.16125

224.5

[M+Na-2H]-

519.12207

225.5

[M]+

498.14685

220.8

[M]-

498.14795

220.8

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

Nsc644037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe