CID 53478508

Diacylglycerol(22:5n3/22:2n6)

Structural Information

Molecular Formula
C47H78O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,45,48H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-44H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t45-/m0/s1
InChIKey
QLJQNRSBMJLMHM-DWHRNJHJSA-N
Compound name
[(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

722.5849 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.59218 278.1
[M+Na]+ 745.57412 285.0
[M-H]- 721.57762 265.6
[M+NH4]+ 740.61872 282.1
[M+K]+ 761.54806 287.9
[M+H-H2O]+ 705.58216 277.5
[M+HCOO]- 767.58310 281.8
[M+CH3COO]- 781.59875 282.7
[M+Na-2H]- 743.55957 260.8
[M]+ 722.58435 276.3
[M]- 722.58545 276.3
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.