PubChemLite - Dtxsid6067171 (C26H31N2O6S4)

Structural Information

Molecular Formula

SMILES

CC(=CC1=[N+](C2=CC=CC=C2S1)CCCCS(=O)(=O)O)C=C3N(C4=CC=CC=C4S3)CCCCS(=O)(=O)O

InChI

InChI=1S/C26H30N2O6S4/c1-20(18-25-27(14-6-8-16-37(29,30)31)21-10-2-4-12-23(21)35-25)19-26-28(15-7-9-17-38(32,33)34)22-11-3-5-13-24(22)36-26/h2-5,10-13,18-19H,6-9,14-17H2,1H3,(H-,29,30,31,32,33,34)/p+1

InChIKey

KQZUEJLBXTXXQK-UHFFFAOYSA-O

Compound name

4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-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]+	596.11378	239.0
[M+Na]+	618.09572	244.1
[M-H]-	594.09922	239.2
[M+NH4]+	613.14032	243.7
[M+K]+	634.06966	229.3
[M+H-H2O]+	578.10376	238.0
[M+HCOO]-	640.10470	233.1
[M+CH3COO]-	654.12035	234.3
[M+Na-2H]-	616.08117	244.1
[M]+	595.10595	241.8
[M]-	595.10705	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.11378

239.0

[M+Na]+

618.09572

244.1

[M-H]-

594.09922

239.2

[M+NH4]+

613.14032

243.7

[M+K]+

634.06966

229.3

[M+H-H2O]+

578.10376

238.0

[M+HCOO]-

640.10470

233.1

[M+CH3COO]-

654.12035

234.3

[M+Na-2H]-

616.08117

244.1

[M]+

595.10595

241.8

[M]-

595.10705

241.8

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

Dtxsid6067171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe