CID 135666638

Dtxsid60888164

Structural Information

Molecular Formula
C27H20ClFN8O16S5
SMILES
CC1=C(C(=NC(=N1)F)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)N)O)Cl
InChI
InChI=1S/C27H20ClFN8O16S5/c1-10-21(28)26(33-27(29)31-10)32-12-2-4-16(55(42,43)44)14(8-12)34-37-24-19(58(51,52)53)7-11-6-18(57(48,49)50)23(22(30)20(11)25(24)38)36-35-15-9-13(54(39,40)41)3-5-17(15)56(45,46)47/h2-9,38H,30H2,1H3,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
SJXVCYARSHRQSE-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

925.92737 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.93465 256.1
[M+Na]+ 948.91659 270.5
[M-H]- 924.92009 259.6
[M+NH4]+ 943.96119 262.9
[M+K]+ 964.89053 255.6
[M+H-H2O]+ 908.92463 246.2
[M+HCOO]- 970.92557 263.9
[M+CH3COO]- 984.94122 266.7
[M+Na-2H]- 946.90204 278.2
[M]+ 925.92682 293.9
[M]- 925.92792 293.9
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.