CID 71750812

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl beta-d-glucopyranosiduronic acid

Structural Information

Molecular Formula
C16H13F17O7
SMILES
C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H13F17O7/c17-9(18,1-2-39-8-5(36)3(34)4(35)6(40-8)7(37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6,8,34-36H,1-2H2,(H,37,38)/t3-,4-,5+,6-,8+/m0/s1
InChIKey
UZMXIMHOMUBIEV-UQGZVRACSA-N
Compound name
(2S,3S,4S,5R,6R)-6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

640.039 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.04628 183.1
[M+Na]+ 663.02822 185.3
[M-H]- 639.03172 193.9
[M+NH4]+ 658.07282 190.7
[M+K]+ 679.00216 193.8
[M+H-H2O]+ 623.03626 172.0
[M+HCOO]- 685.03720 203.3
[M+CH3COO]- 699.05285 251.8
[M+Na-2H]- 661.01367 178.3
[M]+ 640.03845 179.3
[M]- 640.03955 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.