CID 154728423

Cuprate(4-), [7-[2-[4-[2-[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-methoxy-3-sulfophenyl]diazenyl]-2-(hydroxy-.kappa.o)phenyl]diazenyl-.kappa.n1]-8-(hydroxy-.kappa.o)-1,3,6-naphthalenetrisulfonato(6-)]-, sodium (1:4)

Structural Information

Molecular Formula
C27H18ClF2N7O15S4
SMILES
COC1=C(C=C(C=C1S(=O)(=O)O)NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=CC(=C(C=C3)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C27H18ClF2N7O15S4/c1-52-24-15(6-12(8-19(24)56(49,50)51)31-26-21(28)25(29)32-27(30)33-26)36-34-11-2-3-14(16(38)7-11)35-37-22-18(55(46,47)48)5-10-4-13(53(40,41)42)9-17(54(43,44)45)20(10)23(22)39/h2-9,38-39H,1H3,(H,31,32,33)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
VACVPZIWWLBMLE-UHFFFAOYSA-N
Compound name
7-[[4-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-methoxy-3-sulfophenyl]diazenyl]-2-hydroxyphenyl]diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.94 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.94728 254.8
[M+Na]+ 903.92922 268.8
[M-H]- 879.93272 257.2
[M+NH4]+ 898.97382 261.1
[M+K]+ 919.90316 252.8
[M+H-H2O]+ 863.93726 243.3
[M+HCOO]- 925.93820 262.2
[M+CH3COO]- 939.95385 265.2
[M+Na-2H]- 901.91467 276.0
[M]+ 880.93945 290.9
[M]- 880.94055 290.9
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.