CID 11970696

Einecs 280-118-9

Structural Information

Molecular Formula
C34H34N2O13S3
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(C3=O)C(=CC(=C5O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H34N2O13S3/c1-33(2,3)16-7-9-18(23(13-16)50(41,42)43)35-20-11-12-21(36-19-10-8-17(34(4,5)6)14-24(19)51(44,45)46)27-26(20)31(39)28-22(37)15-25(52(47,48)49)30(38)29(28)32(27)40/h7-15,35-38H,1-6H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
BHQMADHLAHRWKR-UHFFFAOYSA-N
Compound name
5,8-bis(4-tert-butyl-2-sulfoanilino)-1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.1223 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.12958 243.3
[M+Na]+ 797.11152 249.3
[M+NH4]+ 792.15612 246.5
[M+K]+ 813.08546 249.3
[M-H]- 773.11502 240.8
[M+Na-2H]- 795.09697 266.5
[M]+ 774.12175 244.7
[M]- 774.12285 244.7
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.