CID 131801969

1-nervonoyl-3-linoleoyl-sn-glycerol

Structural Information

Molecular Formula
C46H84O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)O
InChI
InChI=1S/C46H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,26,44,47H,3-13,15,18,21-25,27-43H2,1-2H3/b16-14-,19-17-,26-20-/t44-/m0/s1
InChIKey
QHADFVSKPZYWNX-SMNXBBBBSA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

716.6319 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.63918 285.9
[M+Na]+ 739.62112 286.8
[M+NH4]+ 734.66572 286.2
[M+K]+ 755.59506 288.1
[M-H]- 715.62462 270.1
[M+Na-2H]- 737.60657 282.7
[M]+ 716.63135 282.1
[M]- 716.63245 282.1
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.