CID 131801876

Diacylglycerol(16:1n7/0:0/20:3n6)

Structural Information

Molecular Formula
C39H68O5
SMILES
CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C39H68O5/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/h11,13,17-18,20-23,37,40H,3-10,12,14-16,19,24-36H2,1-2H3/b13-11-,18-17-,22-20-,23-21-/t37-/m1/s1
InChIKey
MKYJOTKOBVQNSM-UYDPAZLTSA-N
Compound name
[(2S)-3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.50665 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.51393 258.0
[M+Na]+ 639.49587 264.4
[M-H]- 615.49937 245.9
[M+NH4]+ 634.54047 261.2
[M+K]+ 655.46981 265.3
[M+H-H2O]+ 599.50391 258.0
[M+HCOO]- 661.50485 262.1
[M+CH3COO]- 675.52050 264.4
[M+Na-2H]- 637.48132 242.3
[M]+ 616.50610 256.6
[M]- 616.50720 256.6
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.