CID 171120349

Hippobutenolide a

Structural Information

Molecular Formula
C21H38O3
SMILES
CCC(C)CCCCCCCCCCC[C@H](CC1=CC(=O)OC1)O
InChI
InChI=1S/C21H38O3/c1-3-18(2)13-11-9-7-5-4-6-8-10-12-14-20(22)15-19-16-21(23)24-17-19/h16,18,20,22H,3-15,17H2,1-2H3/t18?,20-/m1/s1
InChIKey
WHJOMNMBHCCZGR-ROPPNANJSA-N
Compound name
3-[(2R)-2-hydroxy-14-methylhexadecyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.2821 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.28938 193.7
[M+Na]+ 361.27132 195.0
[M-H]- 337.27482 194.1
[M+NH4]+ 356.31592 206.9
[M+K]+ 377.24526 192.3
[M+H-H2O]+ 321.27936 186.6
[M+HCOO]- 383.28030 209.8
[M+CH3COO]- 397.29595 213.0
[M+Na-2H]- 359.25677 189.4
[M]+ 338.28155 198.6
[M]- 338.28265 198.6
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.