CID 62605

6408-63-5

Structural Information

Molecular Formula
C28H22N2O8S2
SMILES
CC1=CC(=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=C(C=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
YFOWXMVHAZEPQT-UHFFFAOYSA-N
Compound name
5-methyl-2-[[5-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

3825
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

literature stripe

Patent stripe

patents stripe