PubChemLite - Nsc674504 (C24H24N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C=CC=C(C3=N2)C(=O)NC(CO)(CO)CO)NC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C24H24N4O6S/c25-35(33,34)16-10-8-15(9-11-16)26-21-17-4-1-2-7-20(17)27-22-18(21)5-3-6-19(22)23(32)28-24(12-29,13-30)14-31/h1-11,29-31H,12-14H2,(H,26,27)(H,28,32)(H2,25,33,34)

InChIKey

WQEPGRUINPRKNF-UHFFFAOYSA-N

Compound name

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-9-(4-sulfamoylanilino)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]+	497.14894	208.3
[M+Na]+	519.13088	212.6
[M-H]-	495.13438	210.5
[M+NH4]+	514.17548	212.4
[M+K]+	535.10482	207.5
[M+H-H2O]+	479.13892	199.7
[M+HCOO]-	541.13986	218.8
[M+CH3COO]-	555.15551	239.5
[M+Na-2H]-	517.11633	217.5
[M]+	496.14111	210.3
[M]-	496.14221	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.14894

208.3

[M+Na]+

519.13088

212.6

[M-H]-

495.13438

210.5

[M+NH4]+

514.17548

212.4

[M+K]+

535.10482

207.5

[M+H-H2O]+

479.13892

199.7

[M+HCOO]-

541.13986

218.8

[M+CH3COO]-

555.15551

239.5

[M+Na-2H]-

517.11633

217.5

[M]+

496.14111

210.3

[M]-

496.14221

210.3

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

Nsc674504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe