CID 139596025

Ns00006046

Structural Information

Molecular Formula
C21H20F26O8P2S2
SMILES
C(CSCC(COP(=O)(O)O)(COP(=O)(O)O)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C21H20F26O8P2S2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-58-7-9(5-54-56(48,49)50,6-55-57(51,52)53)8-59-4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H2,48,49,50)(H2,51,52,53)
InChIKey
MCMGVEGOCBOROX-UHFFFAOYSA-N
Compound name
[2-(phosphonooxymethyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)propyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1019.96594 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.9732 270.8
[M+Na]+ 1042.9552 264.6
[M-H]- 1018.9587 280.0
[M+NH4]+ 1037.9998 280.3
[M+K]+ 1058.9291 281.3
[M+H-H2O]+ 1002.9632 244.2
[M+HCOO]- 1064.9641 280.4
[M+CH3COO]- 1078.9798 282.9
[M+Na-2H]- 1040.9406 260.0
[M]+ 1019.9654 273.4
[M]- 1019.9665 273.4
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.