CID 165508

6535-61-1

Structural Information

Molecular Formula
C28H22N2O8S2
SMILES
CC1=C(C=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC(=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O8S2/c1-15-7-9-17(13-23(15)39(33,34)35)29-21-11-12-22(30-18-10-8-16(2)24(14-18)40(36,37)38)26-25(21)27(31)19-5-3-4-6-20(19)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
KBLZYAHSANQRJF-UHFFFAOYSA-N
Compound name
2-methyl-5-[[4-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

123
Patents

578.0818 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.08908 227.9
[M+Na]+ 601.07102 239.8
[M+NH4]+ 596.11562 231.6
[M+K]+ 617.04496 231.5
[M-H]- 577.07452 231.9
[M+Na-2H]- 599.05647 234.6
[M]+ 578.08125 231.5
[M]- 578.08235 231.5
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

patents stripe