Nsc674503 (C25H26N6O6S)

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=C(N)N

InChI

InChI=1S/C25H26N6O6S/c26-24(27)31-38(36,37)16-10-8-15(9-11-16)28-21-17-4-1-2-7-20(17)29-22-18(21)5-3-6-19(22)23(35)30-25(12-32,13-33)14-34/h1-11,32-34H,12-14H2,(H,28,29)(H,30,35)(H4,26,27,31)

InChIKey

VRMZLORNOCRNNI-UHFFFAOYSA-N

Compound name

9-[4-(diaminomethylideneamino)sulfonylanilino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]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]+	539.170726	213.2
[M+Na]+	561.152668	215.4
[M-H]-	537.156174	215.8
[M+NH4]+	556.197273	215.2
[M+K]+	577.126608	211.7
[M+H-H2O]+	521.160710	204.1
[M+HCOO]-	583.161651	225.2
[M+CH3COO]-	597.177301	254.8
[M+Na-2H]-	559.138116	222.9
[M]+	538.16290142	213.7
[M]-	538.16399858	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.170726

213.2

[M+Na]+

561.152668

215.4

[M-H]-

537.156174

215.8

[M+NH4]+

556.197273

215.2

[M+K]+

577.126608

211.7

[M+H-H2O]+

521.160710

204.1

[M+HCOO]-

583.161651

225.2

[M+CH3COO]-

597.177301

254.8

[M+Na-2H]-

559.138116

222.9

[M]+

538.16290142

213.7

[M]-

538.16399858

213.7

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

Nsc674503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe