PubChemLite - 65150-87-0 (C32H22N4O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O

InChI

InChI=1S/C32H22N4O11S3/c37-26-14-9-20-3-1-2-4-25(20)30(26)35-33-22-10-5-18(6-11-22)19-7-12-23(13-8-19)34-36-31-28(50(45,46)47)16-21-15-24(48(39,40)41)17-27(49(42,43)44)29(21)32(31)38/h1-17,37-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)

InChIKey

LMKBZNJJQISXRN-UHFFFAOYSA-N

Compound name

8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic 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]+	735.05202	257.9
[M+Na]+	757.03396	272.5
[M-H]-	733.03746	261.8
[M+NH4]+	752.07856	265.0
[M+K]+	773.00790	258.7
[M+H-H2O]+	717.04200	243.5
[M+HCOO]-	779.04294	266.2
[M+CH3COO]-	793.05859	281.2
[M+Na-2H]-	755.01941	279.3
[M]+	734.04419	298.6
[M]-	734.04529	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.05202

257.9

[M+Na]+

757.03396

272.5

[M-H]-

733.03746

261.8

[M+NH4]+

752.07856

265.0

[M+K]+

773.00790

258.7

[M+H-H2O]+

717.04200

243.5

[M+HCOO]-

779.04294

266.2

[M+CH3COO]-

793.05859

281.2

[M+Na-2H]-

755.01941

279.3

[M]+

734.04419

298.6

[M]-

734.04529

298.6

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

65150-87-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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