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
1
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]+ 415.34181 213.1
[M+Na]+ 437.32375 211.6
[M-H]- 413.32725 198.4
[M+NH4]+ 432.36835 205.4
[M+K]+ 453.29769 207.4
[M+H-H2O]+ 397.33179 206.2
[M+HCOO]- 459.33273 214.3
[M+CH3COO]- 473.34838 222.0
[M+Na-2H]- 435.30920 208.0
[M]+ 414.33398 206.9
[M]- 414.33508 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.