CID 6450362

Dipentaerythritol oleate

Structural Information

Molecular Formula
C28H54O7
SMILES
CCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)COCOCC(CO)CO
InChI
InChI=1S/C28H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(32)35-24-27(21-31)23-34-25-33-22-26(19-29)20-30/h10-11,26-27,29-31H,2-9,12-25H2,1H3/b11-10+/t27-/m1/s1
InChIKey
DFUONQUWPYWPGU-JZILDOMLSA-N
Compound name
[(2R)-3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methoxymethyl]propyl] (E)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

502.38696 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.39424 232.7
[M+Na]+ 525.37618 235.4
[M-H]- 501.37968 221.9
[M+NH4]+ 520.42078 231.6
[M+K]+ 541.35012 233.6
[M+H-H2O]+ 485.38422 231.6
[M+HCOO]- 547.38516 234.1
[M+CH3COO]- 561.40081 237.7
[M+Na-2H]- 523.36163 217.3
[M]+ 502.38641 230.0
[M]- 502.38751 230.0
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

patents stripe