CID 24800366

Gallicynoic acid e

Structural Information

Molecular Formula
C18H30O5
SMILES
CCCCC(C#CC(/C=C\CCCCCC(CC(=O)O)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-
InChIKey
IRDUBXGVWQSMKQ-YFHOEESVSA-N
Compound name
(Z)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 182.7
[M+Na]+ 349.19854 185.8
[M-H]- 325.20204 175.8
[M+NH4]+ 344.24314 192.5
[M+K]+ 365.17248 182.0
[M+H-H2O]+ 309.20658 171.1
[M+HCOO]- 371.20752 189.9
[M+CH3COO]- 385.22317 207.2
[M+Na-2H]- 347.18399 176.8
[M]+ 326.20877 177.9
[M]- 326.20987 177.9
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.