CID 171117851

(5r,8r,9s,10r)-18-nor-cleroda-2,13-dien-16,15-olide-4-one

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CC=CC2=O)C
InChI
InChI=1S/C19H26O3/c1-13-7-9-19(3)15(5-4-6-16(19)20)18(13,2)10-8-14-11-17(21)22-12-14/h4,6,11,13,15H,5,7-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKey
IKWPAZYIBBJEQO-OYYCAODRSA-N
Compound name
3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 170.5
[M+Na]+ 325.17742 177.5
[M-H]- 301.18092 178.2
[M+NH4]+ 320.22202 191.3
[M+K]+ 341.15136 174.6
[M+H-H2O]+ 285.18546 164.9
[M+HCOO]- 347.18640 186.6
[M+CH3COO]- 361.20205 204.8
[M+Na-2H]- 323.16287 172.1
[M]+ 302.18765 169.5
[M]- 302.18875 169.5
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.