CID 136055773

75198-91-3

Structural Information

Molecular Formula
C27H20ClFN8O13S4
SMILES
CC1=C(C(=NC(=N1)F)NC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C27H20ClFN8O13S4/c1-11-21(28)26(33-27(29)31-11)32-13-2-4-14(5-3-13)34-36-23-18(53(45,46)47)8-12-9-19(54(48,49)50)24(25(38)20(12)22(23)30)37-35-16-10-15(51(39,40)41)6-7-17(16)52(42,43)44/h2-10,38H,30H2,1H3,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
WAGAXYSWKPRMAG-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.9705 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.97778 253.1
[M+Na]+ 868.95972 267.1
[M-H]- 844.96322 255.2
[M+NH4]+ 864.00432 259.5
[M+K]+ 884.93366 252.5
[M+H-H2O]+ 828.96776 241.0
[M+HCOO]- 890.96870 260.7
[M+CH3COO]- 904.98435 263.6
[M+Na-2H]- 866.94517 275.5
[M]+ 845.96995 292.0
[M]- 845.97105 292.0
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.