CID 131751513

Sabadelin

Structural Information

Molecular Formula
C35H62O3
SMILES
CCCCCCCCCCCCCCC1C(O1)CC/C=C\CCCCCCCCCCC2=CC(OC2=O)C
InChI
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-
InChIKey
LMDZVARATIVDAM-ATJXCDBQSA-N
Compound name
2-methyl-4-[(Z)-14-(3-tetradecyloxiran-2-yl)tetradec-11-enyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.4699 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.47718 233.9
[M+Na]+ 553.45912 242.1
[M+NH4]+ 548.50372 238.2
[M+K]+ 569.43306 235.2
[M-H]- 529.46262 244.0
[M+Na-2H]- 551.44457 234.6
[M]+ 530.46935 238.8
[M]- 530.47045 238.8
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.