CID 21981474

Octyldodecyl hydroxystearate

Structural Information

Molecular Formula
C38H76O3
SMILES
CCCCCCCCCCCCCCCCC(C(=O)OC(CCCCCCCC)CCCCCCCCCCC)O
InChI
InChI=1S/C38H76O3/c1-4-7-10-13-16-18-19-20-21-22-24-26-29-32-35-37(39)38(40)41-36(33-30-27-15-12-9-6-3)34-31-28-25-23-17-14-11-8-5-2/h36-37,39H,4-35H2,1-3H3
InChIKey
LTYSCLBTUYRCBF-UHFFFAOYSA-N
Compound name
icosan-9-yl 2-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3235
Patents

580.57947 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.58675 261.1
[M+Na]+ 603.56869 265.6
[M-H]- 579.57219 244.0
[M+NH4]+ 598.61329 261.1
[M+K]+ 619.54263 268.7
[M+H-H2O]+ 563.57673 260.5
[M+HCOO]- 625.57767 261.1
[M+CH3COO]- 639.59332 264.6
[M+Na-2H]- 601.55414 244.0
[M]+ 580.57892 260.5
[M]- 580.58002 260.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe