CID 24800368

Gallicynoic acid h

Structural Information

Molecular Formula
C16H28O4
SMILES
CCCC[C@H](C#C[C@H](CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKey
VAEJVKIWYRYFDG-CABCVRRESA-N
Compound name
(9S,12R)-9,12-dihydroxyhexadec-10-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.19876 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.20604 170.8
[M+Na]+ 307.18798 175.1
[M-H]- 283.19148 165.5
[M+NH4]+ 302.23258 183.0
[M+K]+ 323.16192 171.8
[M+H-H2O]+ 267.19602 159.3
[M+HCOO]- 329.19696 180.5
[M+CH3COO]- 343.21261 202.6
[M+Na-2H]- 305.17343 167.5
[M]+ 284.19821 167.1
[M]- 284.19931 167.1
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.