PubChemLite - 2,7-naphthalenedisulfonic acid, 4-hydroxy-5-[[4-[[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-5-methoxy-2-methylphenyl]azo]-, trisodium salt (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	271.0
[M+Na]+	816.07107	285.4
[M-H]-	792.07457	275.2
[M+NH4]+	811.11567	278.2
[M+K]+	832.04501	271.9
[M+H-H2O]+	776.07911	257.0
[M+HCOO]-	838.08005	279.0
[M+CH3COO]-	852.09570	281.7
[M+Na-2H]-	814.05652	294.8
[M]+	793.08130	312.7
[M]-	793.08240	312.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.08913

271.0

[M+Na]+

816.07107

285.4

[M-H]-

792.07457

275.2

[M+NH4]+

811.11567

278.2

[M+K]+

832.04501

271.9

[M+H-H2O]+

776.07911

257.0

[M+HCOO]-

838.08005

279.0

[M+CH3COO]-

852.09570

281.7

[M+Na-2H]-

814.05652

294.8

[M]+

793.08130

312.7

[M]-

793.08240

312.7

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

2,7-naphthalenedisulfonic acid, 4-hydroxy-5-[[4-[[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-5-methoxy-2-methylphenyl]azo]-, trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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