CID 88111

60113-83-9

Structural Information

Molecular Formula
C14H24O8
SMILES
CCCC(CCC)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m0/s1
InChIKey
XXKSYIHWRBBHIC-JVWRJRKNSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

39
Patents

320.14713 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15441 172.6
[M+Na]+ 343.13635 177.5
[M+NH4]+ 338.18095 174.5
[M+K]+ 359.11029 177.9
[M-H]- 319.13985 169.2
[M+Na-2H]- 341.12180 168.7
[M]+ 320.14658 171.5
[M]- 320.14768 171.5
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

patents stripe