CID 6478221

73466-12-3

Structural Information

Molecular Formula
C21H32O3
SMILES
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](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+/t19-,20-/m0/s1
InChIKey
WTKAVFHPLJFCMZ-NIBLXIPLSA-N
Compound name
methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

332.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.242416 186.2
[M+Na]+ 355.224358 191.8
[M-H]- 331.227864 189.7
[M+NH4]+ 350.268963 194.8
[M+K]+ 371.198298 186.3
[M+H-H2O]+ 315.232400 178.5
[M+HCOO]- 377.233341 205.3
[M+CH3COO]- 391.248991 213.0
[M+Na-2H]- 353.209806 185.4
[M]+ 332.23459142 195.0
[M]- 332.23568858 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

No literature data available for this compound.

Patent stripe

patents stripe