CID 129320439

3-[(3z,6z,9z,12z)-pentadeca-3,6,9,12-tetraen-1-yl]-4-[(2z,5z,8z,11z)-tetradeca-2,5,8,11-tetraen-1-yl]oxetan-2-one

Structural Information

Molecular Formula
C32H46O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H]1[C@H](OC1=O)C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1
InChIKey
PZCUTGRKZOCYKQ-LVGWDGPUSA-N
Compound name
(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.3498 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.35708 224.7
[M+Na]+ 485.33902 224.3
[M-H]- 461.34252 225.0
[M+NH4]+ 480.38362 226.2
[M+K]+ 501.31296 217.2
[M+H-H2O]+ 445.34706 211.3
[M+HCOO]- 507.34800 239.5
[M+CH3COO]- 521.36365 238.7
[M+Na-2H]- 483.32447 217.7
[M]+ 462.34925 238.2
[M]- 462.35035 238.2
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.