CID 175108

72659-70-2

Structural Information

Molecular Formula
C34H34N2O5S
SMILES
CC(C)(C)C1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC(=C(C=C4)C(C)(C)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C34H34N2O5S/c1-33(2,3)20-11-13-21(14-12-20)35-26-17-18-27(30-29(26)31(37)23-9-7-8-10-24(23)32(30)38)36-22-15-16-25(34(4,5)6)28(19-22)42(39,40)41/h7-19,35-36H,1-6H3,(H,39,40,41)
InChIKey
JTTYNRDGGMQROG-UHFFFAOYSA-N
Compound name
2-tert-butyl-5-[[4-(4-tert-butylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2189 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.22618 241.5
[M+Na]+ 605.20812 246.5
[M-H]- 581.21162 250.3
[M+NH4]+ 600.25272 245.5
[M+K]+ 621.18206 241.4
[M+H-H2O]+ 565.21616 231.1
[M+HCOO]- 627.21710 249.7
[M+CH3COO]- 641.23275 262.4
[M+Na-2H]- 603.19357 246.1
[M]+ 582.21835 245.1
[M]- 582.21945 245.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.