PubChemLite - 2-{[4-({4-[({4-[(1,4-dioxo-2-naphthyl)amino]phenyl}sulfonyl)amino]phenyl}sulfonyl)phenyl]amino}naphthalene-1,4-dione (C38H25N3O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)NC6=CC(=O)C7=CC=CC=C7C6=O

InChI

InChI=1S/C38H25N3O8S2/c42-35-21-33(37(44)31-7-3-1-5-29(31)35)39-23-9-15-26(16-10-23)50(46,47)27-17-13-25(14-18-27)41-51(48,49)28-19-11-24(12-20-28)40-34-22-36(43)30-6-2-4-8-32(30)38(34)45/h1-22,39-41H

InChIKey

TYIWSRNPWYTBOV-UHFFFAOYSA-N

Compound name

4-[(1,4-dioxonaphthalen-2-yl)amino]-N-[4-[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]sulfonylphenyl]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]+	716.11562	257.2
[M+Na]+	738.09756	260.2
[M-H]-	714.10106	270.1
[M+NH4]+	733.14216	253.9
[M+K]+	754.07150	255.4
[M+H-H2O]+	698.10560	243.9
[M+HCOO]-	760.10654	264.8
[M+CH3COO]-	774.12219	259.6
[M+Na-2H]-	736.08301	266.5
[M]+	715.10779	259.2
[M]-	715.10889	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.11562

257.2

[M+Na]+

738.09756

260.2

[M-H]-

714.10106

270.1

[M+NH4]+

733.14216

253.9

[M+K]+

754.07150

255.4

[M+H-H2O]+

698.10560

243.9

[M+HCOO]-

760.10654

264.8

[M+CH3COO]-

774.12219

259.6

[M+Na-2H]-

736.08301

266.5

[M]+

715.10779

259.2

[M]-

715.10889

259.2

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

2-{[4-({4-[({4-[(1,4-dioxo-2-naphthyl)amino]phenyl}sulfonyl)amino]phenyl}sulfonyl)phenyl]amino}naphthalene-1,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe