PubChemLite - Marine blue v (C32H27N3O9S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N)S(=O)(=O)O)C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)

InChIKey

WXESCRGMRLUOGU-UHFFFAOYSA-N

Compound name

2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic 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]+	694.09822	250.3
[M+Na]+	716.08016	250.8
[M-H]-	692.08366	257.8
[M+NH4]+	711.12476	244.8
[M+K]+	732.05410	243.7
[M+H-H2O]+	676.08820	239.4
[M+HCOO]-	738.08914	251.7
[M+CH3COO]-	752.10479	269.1
[M+Na-2H]-	714.06561	259.1
[M]+	693.09039	248.5
[M]-	693.09149	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.09822

250.3

[M+Na]+

716.08016

250.8

[M-H]-

692.08366

257.8

[M+NH4]+

711.12476

244.8

[M+K]+

732.05410

243.7

[M+H-H2O]+

676.08820

239.4

[M+HCOO]-

738.08914

251.7

[M+CH3COO]-

752.10479

269.1

[M+Na-2H]-

714.06561

259.1

[M]+

693.09039

248.5

[M]-

693.09149

248.5

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

Marine blue v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe