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 172.4
[M+Na]+ 754.95095 179.8
[M+NH4]+ 749.99555 177.3
[M+K]+ 770.92489 182.4
[M-H]- 730.95445 171.5
[M+Na-2H]- 752.93640 199.3
[M]+ 731.96118 174.8
[M]- 731.96228 174.8
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.