CID 53478079

Diacylglycerol(18:1n7/22:2n6)

Structural Information

Molecular Formula
C43H78O5
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,41,44H,3-10,12,15,18,20-40H2,1-2H3/b13-11-,16-14-,19-17-/t41-/m0/s1
InChIKey
MFYPBPYZOLPVCR-DGEULWQDSA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

674.5849 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.59218 273.3
[M+Na]+ 697.57412 278.4
[M-H]- 673.57762 258.9
[M+NH4]+ 692.61872 276.0
[M+K]+ 713.54806 281.4
[M+H-H2O]+ 657.58216 272.8
[M+HCOO]- 719.58310 274.9
[M+CH3COO]- 733.59875 276.6
[M+Na-2H]- 695.55957 255.5
[M]+ 674.58435 272.1
[M]- 674.58545 272.1
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.