CID 174925

72139-13-0

Structural Information

Molecular Formula
C27H17ClF2N6O14S4
SMILES
C1=CC(=CC(=C1)NC2=C(C(=NC(=N2)F)F)Cl)C(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H17ClF2N6O14S4/c28-21-24(29)33-27(30)34-25(21)31-13-3-1-2-11(6-13)26(38)32-17-10-15(52(42,43)44)7-12-8-19(54(48,49)50)22(23(37)20(12)17)36-35-16-9-14(51(39,40)41)4-5-18(16)53(45,46)47/h1-10,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
XLYZDWRPVFCBPW-UHFFFAOYSA-N
Compound name
5-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-3-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

849.9342 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.94148 188.5
[M+Na]+ 872.92342 196.6
[M+NH4]+ 867.96802 194.0
[M+K]+ 888.89736 198.7
[M-H]- 848.92692 188.4
[M+Na-2H]- 870.90887 218.1
[M]+ 849.93365 191.6
[M]- 849.93475 191.6
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.