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
3
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]+ 345.040356 162.7
[M+Na]+ 367.022298 169.2
[M-H]- 343.025804 154.0
[M+NH4]+ 362.066903 171.9
[M+K]+ 382.996238 168.6
[M+H-H2O]+ 327.030340 153.6
[M+HCOO]- 389.031281 166.1
[M+CH3COO]- 403.046931 200.6
[M+Na-2H]- 365.007746 161.5
[M]+ 344.03253142 152.6
[M]- 344.03362858 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.