PubChemLite - 84100-92-5 (C26H18N2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC4=CC=C(C=C4)S(=O)(=O)NC5=CC=C(C=C5)O)N

InChI

InChI=1S/C26H18N2O7S/c27-24-21(13-20(30)22-23(24)26(32)19-4-2-1-3-18(19)25(22)31)35-16-9-11-17(12-10-16)36(33,34)28-14-5-7-15(29)8-6-14/h1-13,28-30H,27H2

InChIKey

XHXIXAJCGSMLIZ-UHFFFAOYSA-N

Compound name

4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(4-hydroxyphenyl)benzenesulfonamide

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]+	503.09075	213.1
[M+Na]+	525.07269	220.3
[M-H]-	501.07619	221.4
[M+NH4]+	520.11729	219.2
[M+K]+	541.04663	215.3
[M+H-H2O]+	485.08073	203.2
[M+HCOO]-	547.08167	225.5
[M+CH3COO]-	561.09732	242.9
[M+Na-2H]-	523.05814	218.0
[M]+	502.08292	215.9
[M]-	502.08402	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09075

213.1

[M+Na]+

525.07269

220.3

[M-H]-

501.07619

221.4

[M+NH4]+

520.11729

219.2

[M+K]+

541.04663

215.3

[M+H-H2O]+

485.08073

203.2

[M+HCOO]-

547.08167

225.5

[M+CH3COO]-

561.09732

242.9

[M+Na-2H]-

523.05814

218.0

[M]+

502.08292

215.9

[M]-

502.08402

215.9

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

84100-92-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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