PubChemLite - Blue rx (C34H27N5O11S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O

InChI

InChI=1S/C34H27N5O11S3/c1-17-11-19(7-9-26(17)36-38-28-16-29(52(45,46)47)23-5-3-4-6-24(23)33(28)40)20-8-10-27(18(2)12-20)37-39-32-30(53(48,49)50)14-21-13-22(51(42,43)44)15-25(35)31(21)34(32)41/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)

InChIKey

NOFURVVUAXWPPB-UHFFFAOYSA-N

Compound name

5-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic 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]+	778.09418	268.8
[M+Na]+	800.07612	283.8
[M-H]-	776.07962	273.2
[M+NH4]+	795.12072	276.3
[M+K]+	816.05006	270.2
[M+H-H2O]+	760.08416	255.1
[M+HCOO]-	822.08510	277.1
[M+CH3COO]-	836.10075	279.9
[M+Na-2H]-	798.06157	293.3
[M]+	777.08635	311.9
[M]-	777.08745	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.09418

268.8

[M+Na]+

800.07612

283.8

[M-H]-

776.07962

273.2

[M+NH4]+

795.12072

276.3

[M+K]+

816.05006

270.2

[M+H-H2O]+

760.08416

255.1

[M+HCOO]-

822.08510

277.1

[M+CH3COO]-

836.10075

279.9

[M+Na-2H]-

798.06157

293.3

[M]+

777.08635

311.9

[M]-

777.08745

311.9

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

Blue rx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe