CID 131801883

Diacylglycerol(16:1n7/0:0/20:4n3)

Structural Information

Molecular Formula
C39H66O5
SMILES
CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C39H66O5/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/h5,7,11,13,17-18,20-23,37,40H,3-4,6,8-10,12,14-16,19,24-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-,23-21-/t37-/m1/s1
InChIKey
RESRNMIXCOXYHQ-FXGFDOJOSA-N
Compound name
[(2S)-3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

614.491 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.49828 256.0
[M+Na]+ 637.48022 263.0
[M-H]- 613.48372 244.8
[M+NH4]+ 632.52482 259.5
[M+K]+ 653.45416 263.5
[M+H-H2O]+ 597.48826 256.1
[M+HCOO]- 659.48920 261.0
[M+CH3COO]- 673.50485 263.2
[M+Na-2H]- 635.46567 240.9
[M]+ 614.49045 254.5
[M]- 614.49155 254.5
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.