CID 11717315

(2r)-2-[(2s)-2-hydroxyheptadecyl]-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C22H40O3
SMILES
CCCCCCCCCCCCCCC[C@@H](C[C@H]1CC=CC(=O)O1)O
InChI
InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(23)19-21-17-15-18-22(24)25-21/h15,18,20-21,23H,2-14,16-17,19H2,1H3/t20-,21+/m0/s1
InChIKey
RPXSCAGPOXVBJM-LEWJYISDSA-N
Compound name
(2R)-2-[(2S)-2-hydroxyheptadecyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.29776 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.30504 196.0
[M+Na]+ 375.28698 196.2
[M-H]- 351.29048 195.9
[M+NH4]+ 370.33158 206.9
[M+K]+ 391.26092 193.0
[M+H-H2O]+ 335.29502 187.9
[M+HCOO]- 397.29596 210.6
[M+CH3COO]- 411.31161 215.6
[M+Na-2H]- 373.27243 193.7
[M]+ 352.29721 199.8
[M]- 352.29831 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

literature stripe

Patent stripe

No patent data available for this compound.