CID 19821415

Isostearyl hydroxystearate

Structural Information

Molecular Formula
C36H72O3
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C36H72O3/c1-4-5-6-25-30-35(37)31-26-21-17-13-14-18-22-27-32-36(38)39-33-28-23-19-15-11-9-7-8-10-12-16-20-24-29-34(2)3/h34-35,37H,4-33H2,1-3H3
InChIKey
MZHRZGNAWRBAAD-UHFFFAOYSA-N
Compound name
16-methylheptadecyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

194
Patents

552.54816 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.55544 254.2
[M+Na]+ 575.53738 259.1
[M-H]- 551.54088 237.9
[M+NH4]+ 570.58198 254.3
[M+K]+ 591.51132 261.4
[M+H-H2O]+ 535.54542 253.9
[M+HCOO]- 597.54636 255.0
[M+CH3COO]- 611.56201 259.1
[M+Na-2H]- 573.52283 238.0
[M]+ 552.54761 253.8
[M]- 552.54871 253.8
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