CID 174927

72139-16-3

Structural Information

Molecular Formula
C24H14Cl3N5O11S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)NC5=C(C(=NC(=N5)Cl)Cl)Cl)S(=O)(=O)O)N
InChI
InChI=1S/C24H14Cl3N5O11S3/c25-18-22(26)31-24(27)32-23(18)30-11-5-10(13(44(35,36)37)7-14(11)45(38,39)40)29-12-6-15(46(41,42)43)19(28)17-16(12)20(33)8-3-1-2-4-9(8)21(17)34/h1-7,29H,28H2,(H,30,31,32)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
OOFNXKHUXOHGGL-UHFFFAOYSA-N
Compound name
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.8917 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.89898 189.6
[M+Na]+ 771.88092 196.1
[M+NH4]+ 766.92552 193.6
[M+K]+ 787.85486 198.5
[M-H]- 747.88442 187.9
[M+Na-2H]- 769.86637 214.4
[M]+ 748.89115 191.3
[M]- 748.89225 191.3
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.