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

21
Patents

502.38696 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.394236 232.7
[M+Na]+ 525.376178 235.4
[M-H]- 501.379684 221.9
[M+NH4]+ 520.420783 231.6
[M+K]+ 541.350118 233.6
[M+H-H2O]+ 485.384220 231.6
[M+HCOO]- 547.385161 234.1
[M+CH3COO]- 561.400811 237.7
[M+Na-2H]- 523.361626 217.3
[M]+ 502.38641142 230.0
[M]- 502.38750858 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