CID 54375198

Ns00116878

Structural Information

Molecular Formula
C9H10F6O7
SMILES
[C@@H]1([C@@H]([C@H](OC([C@@H]1O)OC(C(F)(F)F)C(F)(F)F)C(=O)O)O)O
InChI
InChI=1S/C9H10F6O7/c10-8(11,12)7(9(13,14)15)22-6-3(18)1(16)2(17)4(21-6)5(19)20/h1-4,6-7,16-18H,(H,19,20)/t1-,2-,3+,4-,6?/m0/s1
InChIKey
UVZRKXDKGGDUGP-AQKNRBDQSA-N
Compound name
(2S,3S,4S,5R)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

344.03308 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04036 162.7
[M+Na]+ 367.02230 169.2
[M-H]- 343.02580 154.0
[M+NH4]+ 362.06690 171.9
[M+K]+ 382.99624 168.6
[M+H-H2O]+ 327.03034 153.6
[M+HCOO]- 389.03128 166.1
[M+CH3COO]- 403.04693 200.6
[M+Na-2H]- 365.00775 161.5
[M]+ 344.03253 152.6
[M]- 344.03363 152.6
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.