PubChemLite - Nsc326199 (C31H26N6O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)C)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C

InChI

InChI=1S/C31H26N6O7S/c1-17-14-20(4-11-26(17)33-32-22-6-13-28(38)25(16-22)31(40)41)21-5-12-27(18(2)15-21)34-35-29-19(3)36-37(30(29)39)23-7-9-24(10-8-23)45(42,43)44/h4-16,29,38H,1-3H3,(H,40,41)(H,42,43,44)

InChIKey

MKPMKGJHFHXYGK-UHFFFAOYSA-N

Compound name

2-hydroxy-5-[[2-methyl-4-[3-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic 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]+	627.16568	248.5
[M+Na]+	649.14762	254.2
[M-H]-	625.15112	264.1
[M+NH4]+	644.19222	248.0
[M+K]+	665.12156	250.2
[M+H-H2O]+	609.15566	235.9
[M+HCOO]-	671.15660	266.7
[M+CH3COO]-	685.17225	276.0
[M+Na-2H]-	647.13307	248.8
[M]+	626.15785	254.9
[M]-	626.15895	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.16568

248.5

[M+Na]+

649.14762

254.2

[M-H]-

625.15112

264.1

[M+NH4]+

644.19222

248.0

[M+K]+

665.12156

250.2

[M+H-H2O]+

609.15566

235.9

[M+HCOO]-

671.15660

266.7

[M+CH3COO]-

685.17225

276.0

[M+Na-2H]-

647.13307

248.8

[M]+

626.15785

254.9

[M]-

626.15895

254.9

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

Nsc326199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe