CID 44153888

Einecs 280-116-8

Structural Information

Molecular Formula
C34H34N2O10S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.16547 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.17275 237.9
[M+Na]+ 717.15469 242.9
[M+NH4]+ 712.19929 240.4
[M+K]+ 733.12863 242.8
[M-H]- 693.15819 234.6
[M+Na-2H]- 715.14014 258.3
[M]+ 694.16492 238.5
[M]- 694.16602 238.5
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.