CID 131801955

Chebi:184811

Structural Information

Molecular Formula
C44H80O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)O
InChI
InChI=1S/C44H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,24,42,45H,3-13,15,18,21-23,25-41H2,1-2H3/b16-14-,19-17-,24-20-/t42-/m0/s1
InChIKey
ZRHLLYXUUATGHJ-NNYYJZEZSA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

688.6006 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.60788 279.3
[M+Na]+ 711.58982 280.4
[M+NH4]+ 706.63442 279.7
[M+K]+ 727.56376 281.4
[M-H]- 687.59332 264.2
[M+Na-2H]- 709.57527 276.7
[M]+ 688.60005 275.7
[M]- 688.60115 275.7
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.