CID 71728387

1-butyryl-2-oleoyl-sn-glycerol

Structural Information

Molecular Formula
C25H46O5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC
InChI
InChI=1S/C25H46O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(28)30-23(21-26)22-29-24(27)19-4-2/h11-12,23,26H,3-10,13-22H2,1-2H3/b12-11-/t23-/m0/s1
InChIKey
KSOVALZHNUYBPU-DGVDTQEHSA-N
Compound name
[(2S)-1-butanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

426.33453 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.34181 216.7
[M+Na]+ 449.32375 222.3
[M-H]- 425.32725 206.1
[M+NH4]+ 444.36835 217.9
[M+K]+ 465.29769 212.0
[M+H-H2O]+ 409.33179 208.7
[M+HCOO]- 471.33273 222.3
[M+CH3COO]- 485.34838 228.7
[M+Na-2H]- 447.30920 209.8
[M]+ 426.33398 215.4
[M]- 426.33508 215.4
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.