PubChemLite - 38125-00-7 (C32H23N5O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C=CC(=CC5=C(C=C4)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C32H23N5O9S3/c38-47(39,40)22-11-9-21(10-12-22)34-35-29-16-15-27(24-14-13-23(19-26(24)29)48(41,42)43)36-37-28-17-18-30(33-20-5-2-1-3-6-20)32-25(28)7-4-8-31(32)49(44,45)46/h1-19,33H,(H,38,39,40)(H,41,42,43)(H,44,45,46)

InChIKey

BFLBEHJPSFBIFM-UHFFFAOYSA-N

Compound name

8-anilino-5-[[6-sulfo-4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic 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]+	718.07308	252.1
[M+Na]+	740.05502	255.1
[M-H]-	716.05852	262.1
[M+NH4]+	735.09962	249.1
[M+K]+	756.02896	250.5
[M+H-H2O]+	700.06306	240.4
[M+HCOO]-	762.06400	261.0
[M+CH3COO]-	776.07965	281.7
[M+Na-2H]-	738.04047	271.7
[M]+	717.06525	257.6
[M]-	717.06635	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.07308

252.1

[M+Na]+

740.05502

255.1

[M-H]-

716.05852

262.1

[M+NH4]+

735.09962

249.1

[M+K]+

756.02896

250.5

[M+H-H2O]+

700.06306

240.4

[M+HCOO]-

762.06400

261.0

[M+CH3COO]-

776.07965

281.7

[M+Na-2H]-

738.04047

271.7

[M]+

717.06525

257.6

[M]-

717.06635

257.6

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

38125-00-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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