CID 106264

Einecs 272-428-8

Structural Information

Molecular Formula
C27H20N2O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C27H20N2O8S2/c1-15-6-12-18(13-7-15)39(35,36)37-17-10-8-16(9-11-17)29-21-14-22(38(32,33)34)25(28)24-23(21)26(30)19-4-2-3-5-20(19)27(24)31/h2-14,29H,28H2,1H3,(H,32,33,34)
InChIKey
FDEABYDIRZEBLW-UHFFFAOYSA-N
Compound name
1-amino-4-[4-(4-methylphenyl)sulfonyloxyanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

564.0661 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.07338 226.3
[M+Na]+ 587.05532 232.5
[M-H]- 563.05882 234.1
[M+NH4]+ 582.09992 230.1
[M+K]+ 603.02926 227.4
[M+H-H2O]+ 547.06336 216.8
[M+HCOO]- 609.06430 233.6
[M+CH3COO]- 623.07995 252.5
[M+Na-2H]- 585.04077 233.8
[M]+ 564.06555 231.2
[M]- 564.06665 231.2
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.