CID 9543890

Diacylglycerol(18:1/22:6)

Structural Information

Molecular Formula
C43H70O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H70O5/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/h5,7,11,13,17-19,21-23,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m0/s1
InChIKey
ZILMKERHGSKQBG-PNCFOYGISA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

666.52234 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.52962 265.4
[M+Na]+ 689.51156 273.0
[M-H]- 665.51506 254.4
[M+NH4]+ 684.55616 269.5
[M+K]+ 705.48550 274.2
[M+H-H2O]+ 649.51960 265.2
[M+HCOO]- 711.52054 270.6
[M+CH3COO]- 725.53619 271.8
[M+Na-2H]- 687.49701 249.7
[M]+ 666.52179 263.5
[M]- 666.52289 263.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe