CID 15390736

5-hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5h)-furanone

Structural Information

Molecular Formula
C21H30O5
SMILES
COC1=CC(=O)OC1(C(=O)CCCCCCC/C=C/C/C=C/CC=C)O
InChI
InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+
InChIKey
HSXROUAAHWNUBX-HHWLVVFRSA-N
Compound name
5-[(9E,12E)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.20932 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 189.1
[M+Na]+ 385.19854 193.6
[M-H]- 361.20204 190.4
[M+NH4]+ 380.24314 203.5
[M+K]+ 401.17248 189.5
[M+H-H2O]+ 345.20658 183.6
[M+HCOO]- 407.20752 207.5
[M+CH3COO]- 421.22317 212.7
[M+Na-2H]- 383.18399 187.7
[M]+ 362.20877 195.4
[M]- 362.20987 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.