PubChemLite - Dtxsid0064383 (C34H26N4O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C(C=CC3=CC=CC=C32)O)S(=O)(=O)O)C4=C(C=C(C(=C4)C)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)O

InChI

InChI=1S/C34H26N4O8S2/c1-19-15-25(31(47(41,42)43)17-27(19)35-37-33-23-9-5-3-7-21(23)11-13-29(33)39)26-16-20(2)28(18-32(26)48(44,45)46)36-38-34-24-10-6-4-8-22(24)12-14-30(34)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)

InChIKey

FXFZHRKQNSIMHN-UHFFFAOYSA-N

Compound name

5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methyl-2-sulfophenyl]-4-methylbenzenesulfonic 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]+	683.12648	254.7
[M+Na]+	705.10842	260.2
[M-H]-	681.11192	266.8
[M+NH4]+	700.15302	253.8
[M+K]+	721.08236	256.4
[M+H-H2O]+	665.11646	242.0
[M+HCOO]-	727.11740	266.6
[M+CH3COO]-	741.13305	280.9
[M+Na-2H]-	703.09387	265.6
[M]+	682.11865	262.7
[M]-	682.11975	262.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.12648

254.7

[M+Na]+

705.10842

260.2

[M-H]-

681.11192

266.8

[M+NH4]+

700.15302

253.8

[M+K]+

721.08236

256.4

[M+H-H2O]+

665.11646

242.0

[M+HCOO]-

727.11740

266.6

[M+CH3COO]-

741.13305

280.9

[M+Na-2H]-

703.09387

265.6

[M]+

682.11865

262.7

[M]-

682.11975

262.7

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

Dtxsid0064383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe