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 281.0
[M+Na]+ 1048.0294 293.7
[M-H]- 1024.0329 283.5
[M+NH4]+ 1043.0740 286.6
[M+K]+ 1064.0034 276.8
[M+H-H2O]+ 1008.0375 269.8
[M+HCOO]- 1070.0384 287.1
[M+CH3COO]- 1084.0541 289.2
[M+Na-2H]- 1046.0149 300.2
[M]+ 1025.0397 316.1
[M]- 1025.0407 316.1
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.