CID 12311312

Marliolide

Structural Information

Molecular Formula
C19H34O3
SMILES
CCCCCCCCCCCCC/C=C/1\[C@H]([C@H](OC1=O)C)O
InChI
InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m1/s1
InChIKey
KBHLNNQHHPFDSG-VTGIHGMASA-N
Compound name
(3E,4R,5R)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

310.2508 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.25808 181.3
[M+Na]+ 333.24002 188.9
[M+NH4]+ 328.28462 186.6
[M+K]+ 349.21396 183.7
[M-H]- 309.24352 181.8
[M+Na-2H]- 331.22547 180.3
[M]+ 310.25025 182.1
[M]- 310.25135 182.1
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