CID 131801747

Diacylglycerol(16:0/0:0/20:3n6)

Structural Information

Molecular Formula
C39H70O5
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m1/s1
InChIKey
BEWVSCYSBIHRBV-QNKWBPIESA-N
Compound name
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

618.52234 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.52962 260.1
[M+Na]+ 641.51156 265.9
[M-H]- 617.51506 247.2
[M+NH4]+ 636.55616 262.9
[M+K]+ 657.48550 267.3
[M+H-H2O]+ 601.51960 260.0
[M+HCOO]- 663.52054 263.3
[M+CH3COO]- 677.53619 265.7
[M+Na-2H]- 639.49701 243.9
[M]+ 618.52179 258.9
[M]- 618.52289 258.9
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.