CID 131759233

Chebi:184509

Structural Information

Molecular Formula
C51H96O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C51H96O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,20,23,49H,4-14,16-17,19,21-22,24-48H2,1-3H3/b18-15-,23-20-/t49-/m0/s1
InChIKey
MIRPCUBTALEDQC-UHVGCUFSSA-N
Compound name
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.72577 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.73305 305.7
[M+Na]+ 811.71499 305.5
[M+NH4]+ 806.75959 306.6
[M+K]+ 827.68893 308.1
[M-H]- 787.71849 287.2
[M+Na-2H]- 809.70044 300.4
[M]+ 788.72522 301.4
[M]- 788.72632 301.4
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.