CID 131801850

1-myristoleoyl-3-erucoyl-sn-glycerol

Structural Information

Molecular Formula
C39H72O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,25,27,37,40H,3-15,18-24,26,28-36H2,1-2H3/b17-16-,27-25-/t37-/m1/s1
InChIKey
VJYKKHKMBDBNBB-GPSUHLISSA-N
Compound name
[(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

620.53796 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.54524 262.2
[M+Na]+ 643.52718 267.4
[M-H]- 619.53068 248.5
[M+NH4]+ 638.57178 264.7
[M+K]+ 659.50112 269.3
[M+H-H2O]+ 603.53522 262.1
[M+HCOO]- 665.53616 264.6
[M+CH3COO]- 679.55181 266.9
[M+Na-2H]- 641.51263 245.5
[M]+ 620.53741 261.3
[M]- 620.53851 261.3
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.