CID 3075227

D-galactose 6-(sodium 6-oxa-7-(2-(perfluorooctyl)ethyl)hexadecyl phosphate)

Structural Information

Molecular Formula
C31H46F17O10P
SMILES
CCCCCCCCCC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCCCCOP(=O)(O)OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O
InChI
InChI=1S/C31H46F17O10P/c1-2-3-4-5-6-7-9-12-19(56-15-10-8-11-16-57-59(54,55)58-18-21(51)23(53)22(52)20(50)17-49)13-14-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h17,19-23,50-53H,2-16,18H2,1H3,(H,54,55)/t19?,20-,21+,22+,23-/m0/s1
InChIKey
XXMBMRDOCHFMET-XGZBPOEQSA-N
Compound name
5-(13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptadecafluoroicosan-10-yloxy)pentyl [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

932.25574 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.26302 266.0
[M+Na]+ 955.24496 261.9
[M-H]- 931.24846 276.3
[M+NH4]+ 950.28956 277.9
[M+K]+ 971.21890 278.2
[M+H-H2O]+ 915.25300 244.4
[M+HCOO]- 977.25394 262.7
[M+CH3COO]- 991.26959 291.3
[M+Na-2H]- 953.23041 250.9
[M]+ 932.25519 265.3
[M]- 932.25629 265.3
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.