CID 90475577

72345-92-7

Structural Information

Molecular Formula
C21H32O3
SMILES
CCCCC/C=C/C/C=C/C=C/C=C\C1C(O1)CCCC(=O)OC
InChI
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7+,11-10+,13-12+,16-14-
InChIKey
WTKAVFHPLJFCMZ-XRQYYYDCSA-N
Compound name
methyl 4-[3-[(1Z,3E,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 186.2
[M+Na]+ 355.22436 191.8
[M-H]- 331.22786 189.7
[M+NH4]+ 350.26896 194.8
[M+K]+ 371.19830 186.3
[M+H-H2O]+ 315.23240 178.5
[M+HCOO]- 377.23334 205.3
[M+CH3COO]- 391.24899 213.0
[M+Na-2H]- 353.20981 185.4
[M]+ 332.23459 195.0
[M]- 332.23569 195.0
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.