PubChemLite - Chembl538947 (C33H26N2O11S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N/N=C/C2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C(=C(C=C6C5=O)O)C)O)O)O)C(=O)O

InChI

InChI=1S/C33H26N2O11S/c1-13-4-7-17(8-5-13)47(44,45)35-34-12-16-10-15-6-9-18-23(21(15)29(39)22(16)33(42)43)30(40)25-26(32(18)46-3)31(41)24-19(28(25)38)11-20(36)14(2)27(24)37/h4-5,7-8,10-12,35-37,39-40H,6,9H2,1-3H3,(H,42,43)/b34-12+

InChIKey

LWLTUIWYSMHFBB-PONZDJLKSA-N

Compound name

1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic 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]+	659.13301	248.0
[M+Na]+	681.11495	257.5
[M-H]-	657.11845	248.0
[M+NH4]+	676.15955	252.3
[M+K]+	697.08889	246.8
[M+H-H2O]+	641.12299	235.1
[M+HCOO]-	703.12393	254.0
[M+CH3COO]-	717.13958	278.3
[M+Na-2H]-	679.10040	270.0
[M]+	658.12518	275.1
[M]-	658.12628	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.13301

248.0

[M+Na]+

681.11495

257.5

[M-H]-

657.11845

248.0

[M+NH4]+

676.15955

252.3

[M+K]+

697.08889

246.8

[M+H-H2O]+

641.12299

235.1

[M+HCOO]-

703.12393

254.0

[M+CH3COO]-

717.13958

278.3

[M+Na-2H]-

679.10040

270.0

[M]+

658.12518

275.1

[M]-

658.12628

275.1

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

Chembl538947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe