CID 131759024

1-myristoleoyl-2-arachidonoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C55H98O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-53(52-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,29,31,37,40,53H,4-14,17,20-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b18-15-,19-16-,26-24-,31-29-,40-37-/t53-/m1/s1
InChIKey
IXEARPXRHLLVNK-YOOXGPEZSA-N
Compound name
[(2R)-1-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

838.74146 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.74874 308.4
[M+Na]+ 861.73068 313.8
[M-H]- 837.73418 291.7
[M+NH4]+ 856.77528 314.0
[M+K]+ 877.70462 320.8
[M+H-H2O]+ 821.73872 308.1
[M+HCOO]- 883.73966 309.1
[M+CH3COO]- 897.75531 308.1
[M+Na-2H]- 859.71613 287.8
[M]+ 838.74091 308.8
[M]- 838.74201 308.8
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

No patent data available for this compound.