PubChemLite - 25956-35-8 (C21H17N3O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)

InChIKey

QESOMBMPKAMMLJ-UHFFFAOYSA-N

Compound name

1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-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]+	504.05300	208.1
[M+Na]+	526.03494	214.8
[M-H]-	502.03844	211.5
[M+NH4]+	521.07954	213.8
[M+K]+	542.00888	209.5
[M+H-H2O]+	486.04298	200.7
[M+HCOO]-	548.04392	214.5
[M+CH3COO]-	562.05957	244.3
[M+Na-2H]-	524.02039	214.9
[M]+	503.04517	211.0
[M]-	503.04627	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.05300

208.1

[M+Na]+

526.03494

214.8

[M-H]-

502.03844

211.5

[M+NH4]+

521.07954

213.8

[M+K]+

542.00888

209.5

[M+H-H2O]+

486.04298

200.7

[M+HCOO]-

548.04392

214.5

[M+CH3COO]-

562.05957

244.3

[M+Na-2H]-

524.02039

214.9

[M]+

503.04517

211.0

[M]-

503.04627

211.0

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

25956-35-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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