CID 53478310

Diacylglycerol(20:4n3/15:0)

Structural Information

Molecular Formula
C38H66O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,36,39H,3-4,6,8-10,12,14-16,19,22-35H2,1-2H3/b7-5-,13-11-,18-17-,21-20-/t36-/m0/s1
InChIKey
FREHMCALCYKHTM-YHONUFPPSA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

602.491 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.49828 256.9
[M+Na]+ 625.48022 258.9
[M+NH4]+ 620.52482 257.4
[M+K]+ 641.45416 258.7
[M-H]- 601.48372 244.5
[M+Na-2H]- 623.46567 256.7
[M]+ 602.49045 253.9
[M]- 602.49155 253.9
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.