CID 135666638

72630-61-6

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 216.2
[M+Na]+ 948.91659 224.5
[M+NH4]+ 943.96119 221.9
[M+K]+ 964.89053 224.7
[M-H]- 924.92009 216.7
[M+Na-2H]- 946.90204 245.5
[M]+ 925.92682 220.0
[M]- 925.92792 220.0
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.