CID 24800367

Gallicynoic acid g

Structural Information

Molecular Formula
C12H20O4
SMILES
CCCC[C@H](C#C[C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKey
FFERRNKFKPTEJW-MNOVXSKESA-N
Compound name
(5S,8R)-5,8-dihydroxydodec-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.13615 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 155.3
[M+Na]+ 251.12537 161.2
[M-H]- 227.12887 150.7
[M+NH4]+ 246.16997 169.5
[M+K]+ 267.09931 158.7
[M+H-H2O]+ 211.13341 144.5
[M+HCOO]- 273.13435 166.2
[M+CH3COO]- 287.15000 192.0
[M+Na-2H]- 249.11082 153.8
[M]+ 228.13560 150.2
[M]- 228.13670 150.2
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

No patent data available for this compound.