PubChemLite - 2-anthracenesulfonic acid, 5,8-bis((2,6-diethyl-4-methyl-3-sulfophenyl)amino)-9,10-dihydro-1,4-dihydroxy-9,10-dioxo-, trisodium salt (C36H38N2O13S3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=C(C(=C1)C)S(=O)(=O)O)CC)NC2=C3C(=C(C=C2)NC4=C(C=C(C(=C4CC)S(=O)(=O)O)C)CC)C(=O)C5=C(C3=O)C(=CC(=C5O)S(=O)(=O)O)O

InChI

InChI=1S/C36H38N2O13S3/c1-7-18-13-16(5)35(53(46,47)48)20(9-3)30(18)37-22-11-12-23(38-31-19(8-2)14-17(6)36(21(31)10-4)54(49,50)51)27-26(22)33(41)28-24(39)15-25(52(43,44)45)32(40)29(28)34(27)42/h11-15,37-40H,7-10H2,1-6H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)

InChIKey

JVTMKYBUHLRJNC-UHFFFAOYSA-N

Compound name

5,8-bis(2,6-diethyl-4-methyl-3-sulfoanilino)-1,4-dihydroxy-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]+	803.16088	260.1
[M+Na]+	825.14282	274.7
[M-H]-	801.14632	263.7
[M+NH4]+	820.18742	266.8
[M+K]+	841.11676	258.5
[M+H-H2O]+	785.15086	249.5
[M+HCOO]-	847.15180	268.1
[M+CH3COO]-	861.16745	271.2
[M+Na-2H]-	823.12827	283.7
[M]+	802.15305	293.0
[M]-	802.15415	293.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.16088

260.1

[M+Na]+

825.14282

274.7

[M-H]-

801.14632

263.7

[M+NH4]+

820.18742

266.8

[M+K]+

841.11676

258.5

[M+H-H2O]+

785.15086

249.5

[M+HCOO]-

847.15180

268.1

[M+CH3COO]-

861.16745

271.2

[M+Na-2H]-

823.12827

283.7

[M]+

802.15305

293.0

[M]-

802.15415

293.0

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

2-anthracenesulfonic acid, 5,8-bis((2,6-diethyl-4-methyl-3-sulfophenyl)amino)-9,10-dihydro-1,4-dihydroxy-9,10-dioxo-, trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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