CID 165361252

Dtxsid301341412

Structural Information

Molecular Formula
C24H15ClF2N6O11S3
SMILES
C1=CC2=C(C(=CC(=C2C=C1NC3=C(C(=NC(=N3)F)F)Cl)S(=O)(=O)O)O)N=NC4=C(C5=C(C=C4)C(=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C24H15ClF2N6O11S3/c25-18-22(26)30-24(27)31-23(18)29-8-1-2-9-11(5-8)14(45(36,37)38)6-13(34)20(9)33-32-12-4-3-10-15(46(39,40)41)7-16(47(42,43)44)19(28)17(10)21(12)35/h1-7,34-35H,28H2,(H,29,30,31)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
HKPBEPNADUNJCD-UHFFFAOYSA-N
Compound name
4-amino-6-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-hydroxy-4-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.96173 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.96901 237.8
[M+Na]+ 754.95095 251.5
[M-H]- 730.95445 237.9
[M+NH4]+ 749.99555 243.5
[M+K]+ 770.92489 236.9
[M+H-H2O]+ 714.95899 225.2
[M+HCOO]- 776.95993 245.1
[M+CH3COO]- 790.97558 248.6
[M+Na-2H]- 752.93640 257.0
[M]+ 731.96118 273.2
[M]- 731.96228 273.2
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.