PubChemLite - 72705-24-9 (C26H24N4O9S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C(=C4)C)S(=O)(=O)O)OC)S(=O)(=O)O

InChI

InChI=1S/C26H24N4O9S3/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38)

InChIKey

RJJYPCGSSMUMMI-UHFFFAOYSA-N

Compound name

2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-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]+	633.07784	242.6
[M+Na]+	655.05978	246.1
[M-H]-	631.06328	249.6
[M+NH4]+	650.10438	243.7
[M+K]+	671.03372	241.7
[M+H-H2O]+	615.06782	234.8
[M+HCOO]-	677.06876	247.6
[M+CH3COO]-	691.08441	264.3
[M+Na-2H]-	653.04523	249.1
[M]+	632.07001	251.5
[M]-	632.07111	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.07784

242.6

[M+Na]+

655.05978

246.1

[M-H]-

631.06328

249.6

[M+NH4]+

650.10438

243.7

[M+K]+

671.03372

241.7

[M+H-H2O]+

615.06782

234.8

[M+HCOO]-

677.06876

247.6

[M+CH3COO]-

691.08441

264.3

[M+Na-2H]-

653.04523

249.1

[M]+

632.07001

251.5

[M]-

632.07111

251.5

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

72705-24-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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