CID 121638

30124-48-2

Structural Information

Molecular Formula
C28H14Cl4N2O6
SMILES
C1=CC(=C(C=C1Cl)C(=O)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC(=O)C5=C(C=CC(=C5)Cl)Cl)Cl
InChI
InChI=1S/C28H14Cl4N2O6/c29-11-1-3-15(31)13(9-11)27(39)33-17-5-7-19(35)23-21(17)25(37)24-20(36)8-6-18(22(24)26(23)38)34-28(40)14-10-12(30)2-4-16(14)32/h1-10,35-36H,(H,33,39)(H,34,40)
InChIKey
XNKIMCFCHIJKFB-UHFFFAOYSA-N
Compound name
2,5-dichloro-N-[5-[(2,5-dichlorobenzoyl)amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.9606 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.96788 226.0
[M+Na]+ 636.94982 235.9
[M-H]- 612.95332 232.5
[M+NH4]+ 631.99442 230.9
[M+K]+ 652.92376 231.2
[M+H-H2O]+ 596.95786 220.1
[M+HCOO]- 658.95880 224.2
[M+CH3COO]- 672.97445 231.8
[M+Na-2H]- 634.93527 223.4
[M]+ 613.96005 233.3
[M]- 613.96115 233.3
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.