CID 169819

Stearyl 12-hydroxystearate

Structural Information

Molecular Formula
C36H72O3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)O
InChI
InChI=1S/C36H72O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h35,37H,3-34H2,1-2H3
InChIKey
UGJBFCXWPCFKSG-UHFFFAOYSA-N
Compound name
octadecyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

361
Patents

552.54816 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.55544 255.0
[M+Na]+ 575.53738 259.4
[M-H]- 551.54088 237.1
[M+NH4]+ 570.58198 253.4
[M+K]+ 591.51132 261.0
[M+H-H2O]+ 535.54542 254.1
[M+HCOO]- 597.54636 258.1
[M+CH3COO]- 611.56201 258.4
[M+Na-2H]- 573.52283 238.0
[M]+ 552.54761 254.4
[M]- 552.54871 254.4
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

patents stripe