PubChemLite - 17701-26-7 (C24H27N2O6S4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N2O6S4/c1-18(16-23-25(12-6-14-35(27,28)29)19-8-2-4-10-21(19)33-23)17-24-26(13-7-15-36(30,31)32)20-9-3-5-11-22(20)34-24/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32)/p+1

InChIKey

UWKASGMADAVFBW-UHFFFAOYSA-O

Compound name

3-[2-[2-methyl-3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-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]+	568.08248	232.3
[M+Na]+	590.06442	238.4
[M-H]-	566.06792	233.0
[M+NH4]+	585.10902	238.2
[M+K]+	606.03836	223.9
[M+H-H2O]+	550.07246	231.7
[M+HCOO]-	612.07340	227.0
[M+CH3COO]-	626.08905	229.2
[M+Na-2H]-	588.04987	237.9
[M]+	567.07465	234.7
[M]-	567.07575	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.08248

232.3

[M+Na]+

590.06442

238.4

[M-H]-

566.06792

233.0

[M+NH4]+

585.10902

238.2

[M+K]+

606.03836

223.9

[M+H-H2O]+

550.07246

231.7

[M+HCOO]-

612.07340

227.0

[M+CH3COO]-

626.08905

229.2

[M+Na-2H]-

588.04987

237.9

[M]+

567.07465

234.7

[M]-

567.07575

234.7

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

17701-26-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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