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]+ 463.357076 224.7
[M+Na]+ 485.339018 224.3
[M-H]- 461.342524 225.0
[M+NH4]+ 480.383623 226.2
[M+K]+ 501.312958 217.2
[M+H-H2O]+ 445.347060 211.3
[M+HCOO]- 507.348001 239.5
[M+CH3COO]- 521.363651 238.7
[M+Na-2H]- 483.324466 217.7
[M]+ 462.34925142 238.2
[M]- 462.35034858 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.