CID 127448

Octanoylglucuronide

Structural Information

Molecular Formula
C14H24O8
SMILES
CCCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
ASFORWUCPCKFPY-BYNIDDHOSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octanoyloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

320.14713 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15441 172.0
[M+Na]+ 343.13635 175.5
[M-H]- 319.13985 170.0
[M+NH4]+ 338.18095 182.3
[M+K]+ 359.11029 175.1
[M+H-H2O]+ 303.14439 166.0
[M+HCOO]- 365.14533 183.5
[M+CH3COO]- 379.16098 200.0
[M+Na-2H]- 341.12180 169.3
[M]+ 320.14658 173.2
[M]- 320.14768 173.2
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