PubChemLite - 63148-97-0 (C23H27N2O8S4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)O)N2CCCS(=O)(=O)O

InChI

InChI=1S/C23H26N2O8S4/c1-32-16-5-7-20-18(13-16)24(9-3-11-36(26,27)28)22(34-20)15-23-25(10-4-12-37(29,30)31)19-14-17(33-2)6-8-21(19)35-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31)/p+1

InChIKey

KTMSISMITPUNGF-UHFFFAOYSA-O

Compound name

3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-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]+	588.07228	233.8
[M+Na]+	610.05422	239.9
[M-H]-	586.05772	234.7
[M+NH4]+	605.09882	238.8
[M+K]+	626.02816	226.9
[M+H-H2O]+	570.06226	233.2
[M+HCOO]-	632.06320	229.7
[M+CH3COO]-	646.07885	233.5
[M+Na-2H]-	608.03967	241.0
[M]+	587.06445	239.9
[M]-	587.06555	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.07228

233.8

[M+Na]+

610.05422

239.9

[M-H]-

586.05772

234.7

[M+NH4]+

605.09882

238.8

[M+K]+

626.02816

226.9

[M+H-H2O]+

570.06226

233.2

[M+HCOO]-

632.06320

229.7

[M+CH3COO]-

646.07885

233.5

[M+Na-2H]-

608.03967

241.0

[M]+

587.06445

239.9

[M]-

587.06555

239.9

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

63148-97-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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