CID 171119051

3r-hydroxy-docosan-5s-olide

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCCCCCCCCCCC[C@H]1C[C@H](CC(=O)O1)O
InChI
InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h20-21,23H,2-19H2,1H3/t20-,21+/m1/s1
InChIKey
JOCMRDCTSUBGEL-RTWAWAEBSA-N
Compound name
(4R,6S)-6-heptadecyl-4-hydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.3134 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 196.3
[M+Na]+ 377.30262 196.7
[M-H]- 353.30612 196.1
[M+NH4]+ 372.34722 207.4
[M+K]+ 393.27656 193.2
[M+H-H2O]+ 337.31066 188.5
[M+HCOO]- 399.31160 210.5
[M+CH3COO]- 413.32725 216.4
[M+Na-2H]- 375.28807 193.7
[M]+ 354.31285 199.8
[M]- 354.31395 199.8
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

No patent data available for this compound.