CID 171117854

Neocleroda-3,13-diene-15,16-olide-18-ol

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2CO)C
InChI
InChI=1S/C20H30O3/c1-14-7-10-20(3)16(13-21)5-4-6-17(20)19(14,2)11-8-15-9-12-23-18(15)22/h5,9,14,17,21H,4,6-8,10-13H2,1-3H3/t14-,17-,19+,20+/m1/s1
InChIKey
WTKDUFVJTCCRNV-JBCDFXQESA-N
Compound name
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 177.2
[M+Na]+ 341.20870 183.0
[M-H]- 317.21220 183.2
[M+NH4]+ 336.25330 196.7
[M+K]+ 357.18264 179.6
[M+H-H2O]+ 301.21674 171.6
[M+HCOO]- 363.21768 191.2
[M+CH3COO]- 377.23333 206.1
[M+Na-2H]- 339.19415 177.8
[M]+ 318.21893 175.4
[M]- 318.22003 175.4
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.