PubChemLite - Einecs 246-025-2 (C23H21N3O8S2)

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)C)S(=O)(=O)O)C)N

InChI

InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)

InChIKey

LQWXDEOZWGMSAR-UHFFFAOYSA-N

Compound name

1-amino-4-(3-amino-2,4,6-trimethyl-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]+	532.08428	217.2
[M+Na]+	554.06622	224.0
[M-H]-	530.06972	220.8
[M+NH4]+	549.11082	222.1
[M+K]+	570.04016	219.0
[M+H-H2O]+	514.07426	209.7
[M+HCOO]-	576.07520	222.5
[M+CH3COO]-	590.09085	252.8
[M+Na-2H]-	552.05167	222.0
[M]+	531.07645	221.4
[M]-	531.07755	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.08428

217.2

[M+Na]+

554.06622

224.0

[M-H]-

530.06972

220.8

[M+NH4]+

549.11082

222.1

[M+K]+

570.04016

219.0

[M+H-H2O]+

514.07426

209.7

[M+HCOO]-

576.07520

222.5

[M+CH3COO]-

590.09085

252.8

[M+Na-2H]-

552.05167

222.0

[M]+

531.07645

221.4

[M]-

531.07755

221.4

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

Einecs 246-025-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe