PubChemLite - Einecs 246-726-3 (C35H27N7O10S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C35H27N7O10S2/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52)

InChIKey

ICIJDHUPWYQXGB-UHFFFAOYSA-N

Compound name

7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonic acid

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]+	770.13338	270.9
[M+Na]+	792.11532	282.3
[M-H]-	768.11882	274.7
[M+NH4]+	787.15992	277.4
[M+K]+	808.08926	272.7
[M+H-H2O]+	752.12336	254.1
[M+HCOO]-	814.12430	278.1
[M+CH3COO]-	828.13995	280.8
[M+Na-2H]-	790.10077	299.6
[M]+	769.12555	316.1
[M]-	769.12665	316.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

770.13338

270.9

[M+Na]+

792.11532

282.3

[M-H]-

768.11882

274.7

[M+NH4]+

787.15992

277.4

[M+K]+

808.08926

272.7

[M+H-H2O]+

752.12336

254.1

[M+HCOO]-

814.12430

278.1

[M+CH3COO]-

828.13995

280.8

[M+Na-2H]-

790.10077

299.6

[M]+

769.12555

316.1

[M]-

769.12665

316.1

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

Einecs 246-726-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe