PubChemLite - 40847-64-1 (C23H21N3O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)NCCO

InChI

InChI=1S/C23H21N3O8S2/c1-12-6-7-13(10-17(12)35(30,31)25-8-9-27)26-16-11-18(36(32,33)34)21(24)20-19(16)22(28)14-4-2-3-5-15(14)23(20)29/h2-7,10-11,25-27H,8-9,24H2,1H3,(H,32,33,34)

InChIKey

NTFQOWWRGYPDBI-UHFFFAOYSA-N

Compound name

1-amino-4-[3-(2-hydroxyethylsulfamoyl)-4-methylanilino]-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]+	532.08428	214.2
[M+Na]+	554.06622	219.3
[M-H]-	530.06972	217.5
[M+NH4]+	549.11082	218.8
[M+K]+	570.04016	213.9
[M+H-H2O]+	514.07426	206.3
[M+HCOO]-	576.07520	220.7
[M+CH3COO]-	590.09085	248.6
[M+Na-2H]-	552.05167	222.0
[M]+	531.07645	218.1
[M]-	531.07755	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.08428

214.2

[M+Na]+

554.06622

219.3

[M-H]-

530.06972

217.5

[M+NH4]+

549.11082

218.8

[M+K]+

570.04016

213.9

[M+H-H2O]+

514.07426

206.3

[M+HCOO]-

576.07520

220.7

[M+CH3COO]-

590.09085

248.6

[M+Na-2H]-

552.05167

222.0

[M]+

531.07645

218.1

[M]-

531.07755

218.1

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

40847-64-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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