CID 6432909

2,2-bis(hydroxymethyl)butyl (r)-12-hydroxyoleate

Structural Information

Molecular Formula
C24H46O5
SMILES
CCCCCCC(C/C=C\CCCCCCCC(=O)OCC(CC)(CO)CO)O
InChI
InChI=1S/C24H46O5/c1-3-5-6-13-16-22(27)17-14-11-9-7-8-10-12-15-18-23(28)29-21-24(4-2,19-25)20-26/h11,14,22,25-27H,3-10,12-13,15-21H2,1-2H3/b14-11-
InChIKey
ZKAPWSZGZJBXME-KAMYIIQDSA-N
Compound name
2,2-bis(hydroxymethyl)butyl (Z)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.33453 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.341806 213.1
[M+Na]+ 437.323748 211.6
[M-H]- 413.327254 198.4
[M+NH4]+ 432.368353 205.4
[M+K]+ 453.297688 207.4
[M+H-H2O]+ 397.331790 206.2
[M+HCOO]- 459.332731 214.3
[M+CH3COO]- 473.348381 222.0
[M+Na-2H]- 435.309196 208.0
[M]+ 414.33398142 206.9
[M]- 414.33507858 206.9
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.