PubChemLite - Einecs 280-116-8 (C34H34N2O10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H34N2O10S2/c1-33(2,3)17-7-9-19(25(15-17)47(41,42)43)35-21-11-12-22(36-20-10-8-18(34(4,5)6)16-26(20)48(44,45)46)28-27(21)31(39)29-23(37)13-14-24(38)30(29)32(28)40/h7-16,35-38H,1-6H3,(H,41,42,43)(H,44,45,46)

InChIKey

JKMXXEXWSKIZCL-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-[[4-(4-tert-butyl-2-sulfoanilino)-5,8-dihydroxy-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]+	695.17275	245.9
[M+Na]+	717.15469	259.6
[M-H]-	693.15819	248.4
[M+NH4]+	712.19929	251.9
[M+K]+	733.12863	244.4
[M+H-H2O]+	677.16273	243.5
[M+HCOO]-	739.16367	253.5
[M+CH3COO]-	753.17932	275.6
[M+Na-2H]-	715.14014	267.8
[M]+	694.16492	276.4
[M]-	694.16602	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.17275

245.9

[M+Na]+

717.15469

259.6

[M-H]-

693.15819

248.4

[M+NH4]+

712.19929

251.9

[M+K]+

733.12863

244.4

[M+H-H2O]+

677.16273

243.5

[M+HCOO]-

739.16367

253.5

[M+CH3COO]-

753.17932

275.6

[M+Na-2H]-

715.14014

267.8

[M]+

694.16492

276.4

[M]-

694.16602

276.4

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

Einecs 280-116-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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