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]+ 363.216596 189.1
[M+Na]+ 385.198538 193.6
[M-H]- 361.202044 190.4
[M+NH4]+ 380.243143 203.5
[M+K]+ 401.172478 189.5
[M+H-H2O]+ 345.206580 183.6
[M+HCOO]- 407.207521 207.5
[M+CH3COO]- 421.223171 212.7
[M+Na-2H]- 383.183986 187.7
[M]+ 362.20877142 195.4
[M]- 362.20986858 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.