PubChemLite - 2-[[2,3-dichloro-5,8-dihydroxy-4-(4-methyl-2-sulfo-anilino)-9,10-dioxo-1-anthryl]amino]-5-methyl-benzenesulfonic acid (C28H20Cl2N2O10S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC2=C(C(=C(C3=C2C(=O)C4=C(C=CC(=C4C3=O)O)O)NC5=C(C=C(C=C5)C)S(=O)(=O)O)Cl)Cl)S(=O)(=O)O

InChI

InChI=1S/C28H20Cl2N2O10S2/c1-11-3-5-13(17(9-11)43(37,38)39)31-25-21-22(28(36)20-16(34)8-7-15(33)19(20)27(21)35)26(24(30)23(25)29)32-14-6-4-12(2)10-18(14)44(40,41)42/h3-10,31-34H,1-2H3,(H,37,38,39)(H,40,41,42)

InChIKey

RCLHFAXZIQKWSD-UHFFFAOYSA-N

Compound name

2-[[2,3-dichloro-5,8-dihydroxy-4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic 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]+	679.00093	236.8
[M+Na]+	700.98287	243.3
[M-H]-	676.98637	242.5
[M+NH4]+	696.02747	237.2
[M+K]+	716.95681	240.0
[M+H-H2O]+	660.99091	231.6
[M+HCOO]-	722.99185	232.0
[M+CH3COO]-	737.00750	268.7
[M+Na-2H]-	698.96832	243.1
[M]+	677.99310	247.4
[M]-	677.99420	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.00093

236.8

[M+Na]+

700.98287

243.3

[M-H]-

676.98637

242.5

[M+NH4]+

696.02747

237.2

[M+K]+

716.95681

240.0

[M+H-H2O]+

660.99091

231.6

[M+HCOO]-

722.99185

232.0

[M+CH3COO]-

737.00750

268.7

[M+Na-2H]-

698.96832

243.1

[M]+

677.99310

247.4

[M]-

677.99420

247.4

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

2-[[2,3-dichloro-5,8-dihydroxy-4-(4-methyl-2-sulfo-anilino)-9,10-dioxo-1-anthryl]amino]-5-methyl-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe