CID 172390

Cuprate(3-), (3-(2-(3-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-(hydroxy-kappao)-5-sulfophenyl)diazenyl-kappan1)-4-(hydroxy-kappao)-2,7-naphthalenedisulfonato(5-))-, sodium (1:3)

Structural Information

Molecular Formula
C20H12ClF2N5O11S3
SMILES
C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)N=NC3=CC(=CC(=C3O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C20H12ClF2N5O11S3/c21-14-18(22)25-20(23)26-19(14)24-11-5-9(41(34,35)36)6-12(17(11)30)27-28-15-13(42(37,38)39)4-7-3-8(40(31,32)33)1-2-10(7)16(15)29/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
PIXSIECLPWYJFM-UHFFFAOYSA-N
Compound name
3-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-hydroxy-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.9352 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.94248 221.0
[M+Na]+ 689.92442 233.7
[M-H]- 665.92792 220.2
[M+NH4]+ 684.96902 225.9
[M+K]+ 705.89836 218.6
[M+H-H2O]+ 649.93246 208.2
[M+HCOO]- 711.93340 227.9
[M+CH3COO]- 725.94905 262.5
[M+Na-2H]- 687.90987 238.7
[M]+ 666.93465 250.6
[M]- 666.93575 250.6
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.