CID 10068502

(3s,4s,5r)-5-[(e)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one

Structural Information

Molecular Formula
C23H42O4
SMILES
CCC/C=C/CCCCCCCCCCCC[C@@]1([C@H]([C@@H](C(=O)O1)CO)O)C
InChI
InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h5-6,20-21,24-25H,3-4,7-19H2,1-2H3/b6-5+/t20-,21-,23+/m0/s1
InChIKey
MUZOSRHMQKTZQO-UEQUIOQDSA-N
Compound name
(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.30832 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.315596 199.9
[M+Na]+ 405.297538 202.4
[M-H]- 381.301044 199.1
[M+NH4]+ 400.342143 213.3
[M+K]+ 421.271478 197.8
[M+H-H2O]+ 365.305580 194.3
[M+HCOO]- 427.306521 214.7
[M+CH3COO]- 441.322171 217.8
[M+Na-2H]- 403.282986 196.4
[M]+ 382.30777142 205.3
[M]- 382.30886858 205.3
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.