CID 166093

69929-13-1

Structural Information

Molecular Formula
C30H24FN9O10S3
SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C)F
InChI
InChI=1S/C30H24FN9O10S3/c1-15-6-3-4-8-21(15)33-30-35-28(31)34-29(36-30)32-17-10-11-24(52(45,46)47)22(12-17)37-38-26-16(2)39-40(27(26)41)18-13-20-19(25(14-18)53(48,49)50)7-5-9-23(20)51(42,43)44/h3-14,26H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36)
InChIKey
WOIDAJKHLTVIQX-UHFFFAOYSA-N
Compound name
3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

785.0792 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.08648 228.0
[M+Na]+ 808.06842 236.5
[M+NH4]+ 803.11302 233.1
[M+K]+ 824.04236 235.3
[M-H]- 784.07192 227.7
[M+Na-2H]- 806.05387 248.8
[M]+ 785.07865 231.2
[M]- 785.07975 231.2
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.