PubChemLite - Sirius supra blue f3r (C34H27N5O12S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)O

InChI

InChI=1S/C34H27N5O12S3/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)

InChIKey

OJWWQROAEXSSTO-UHFFFAOYSA-N

Compound name

4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-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]+	794.08913	256.1
[M+Na]+	816.07107	262.9
[M+NH4]+	811.11567	260.5
[M+K]+	832.04501	260.8
[M-H]-	792.07457	255.2
[M+Na-2H]-	814.05652	280.7
[M]+	793.08130	258.9
[M]-	793.08240	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.08913

256.1

[M+Na]+

816.07107

262.9

[M+NH4]+

811.11567

260.5

[M+K]+

832.04501

260.8

[M-H]-

792.07457

255.2

[M+Na-2H]-

814.05652

280.7

[M]+

793.08130

258.9

[M]-

793.08240

258.9

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

Sirius supra blue f3r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe