CID 174923

72139-12-9

Structural Information

Molecular Formula
C24H14Cl3N5O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=C(C(=NC(=N5)Cl)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C24H14Cl3N5O8S2/c25-18-22(26)31-24(27)32-23(18)30-12-6-5-9(7-14(12)41(35,36)37)29-13-8-15(42(38,39)40)19(28)17-16(13)20(33)10-3-1-2-4-11(10)21(17)34/h1-8,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40)
InChIKey
KHKCFMJFJOWQBZ-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-[3-sulfo-4-[(2,5,6-trichloropyrimidin-4-yl)amino]anilino]anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

668.93494 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.94222 244.5
[M+Na]+ 691.92416 257.2
[M+NH4]+ 686.96876 247.1
[M+K]+ 707.89810 248.6
[M-H]- 667.92766 247.3
[M+Na-2H]- 689.90961 249.1
[M]+ 668.93439 248.5
[M]- 668.93549 248.5
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.