CID 131759185

Chebi:185257

Structural Information

Molecular Formula
C55H96O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H96O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-53(52-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,29,31,37,40,53H,4-6,8-9,11-14,17,20-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,31-29-,40-37-/t53-/m1/s1
InChIKey
SCNRKICVOHXVOD-UWOXSRAOSA-N
Compound name
[(2R)-1-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

836.72577 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.73305 306.5
[M+Na]+ 859.71499 312.5
[M-H]- 835.71849 290.6
[M+NH4]+ 854.75959 312.4
[M+K]+ 875.68893 319.0
[M+H-H2O]+ 819.72303 306.3
[M+HCOO]- 881.72397 308.1
[M+CH3COO]- 895.73962 307.1
[M+Na-2H]- 857.70044 286.4
[M]+ 836.72522 306.7
[M]- 836.72632 306.7
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.