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 244.8
[M+Na]+ 872.92342 258.9
[M-H]- 848.92692 247.4
[M+NH4]+ 867.96802 251.2
[M+K]+ 888.89736 242.6
[M+H-H2O]+ 832.93146 232.3
[M+HCOO]- 894.93240 252.5
[M+CH3COO]- 908.94805 255.8
[M+Na-2H]- 870.90887 265.0
[M]+ 849.93365 282.1
[M]- 849.93475 282.1
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.