CID 135991909

Dtxsid501335007

Structural Information

Molecular Formula
C32H32FN9O19S5
SMILES
CN(CCS(=O)(=O)CCOS(=O)(=O)O)C1=NC(=NC(=N1)NC2=C(C3=CC(=C(C(=C3C=C2)O)N=NC4=CC(=C(C=C4N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)OC)OC)S(=O)(=O)O)S(=O)(=O)O)F
InChI
InChI=1S/C32H32FN9O19S5/c1-42(8-10-62(45,46)11-9-61-66(56,57)58)32-36-30(33)35-31(37-32)34-19-6-5-17-18(29(19)65(53,54)55)13-26(64(50,51)52)27(28(17)44)41-39-21-15-25(60-3)24(59-2)14-20(21)38-40-22-12-16(63(47,48)49)4-7-23(22)43/h4-7,12-15,43-44H,8-11H2,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,34,35,36,37)
InChIKey
XPJPPTANLIYGJE-UHFFFAOYSA-N
Compound name
2-[[4-fluoro-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1025.0402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.0475 248.9
[M+Na]+ 1048.0294 257.7
[M+NH4]+ 1043.0740 255.0
[M+K]+ 1064.0034 256.1
[M-H]- 1024.0329 250.1
[M+Na-2H]- 1046.0149 277.7
[M]+ 1025.0397 253.4
[M]- 1025.0407 253.4
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.