PubChemLite - 6535-61-1 (C28H22N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC(=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O

InChI

InChI=1S/C28H22N2O8S2/c1-15-7-9-17(13-23(15)39(33,34)35)29-21-11-12-22(30-18-10-8-16(2)24(14-18)40(36,37)38)26-25(21)27(31)19-5-3-4-6-20(19)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

InChIKey

KBLZYAHSANQRJF-UHFFFAOYSA-N

Compound name

2-methyl-5-[[4-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic 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]+	579.08908	228.7
[M+Na]+	601.07102	234.6
[M-H]-	577.07452	235.8
[M+NH4]+	596.11562	231.8
[M+K]+	617.04496	229.2
[M+H-H2O]+	561.07906	219.5
[M+HCOO]-	623.08000	234.7
[M+CH3COO]-	637.09565	255.3
[M+Na-2H]-	599.05647	236.1
[M]+	578.08125	233.7
[M]-	578.08235	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.08908

228.7

[M+Na]+

601.07102

234.6

[M-H]-

577.07452

235.8

[M+NH4]+

596.11562

231.8

[M+K]+

617.04496

229.2

[M+H-H2O]+

561.07906

219.5

[M+HCOO]-

623.08000

234.7

[M+CH3COO]-

637.09565

255.3

[M+Na-2H]-

599.05647

236.1

[M]+

578.08125

233.7

[M]-

578.08235

233.7

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

6535-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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