CID 171117850

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

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCCC2=O)C
InChI
InChI=1S/C19H28O3/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/h11,13,15H,4-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKey
KKPQORRKYRVDMV-OYYCAODRSA-N
Compound name
3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.20386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 172.0
[M+Na]+ 327.19308 178.0
[M-H]- 303.19658 179.3
[M+NH4]+ 322.23768 192.6
[M+K]+ 343.16702 175.2
[M+H-H2O]+ 287.20112 166.5
[M+HCOO]- 349.20206 186.6
[M+CH3COO]- 363.21771 205.2
[M+Na-2H]- 325.17853 172.7
[M]+ 304.20331 169.6
[M]- 304.20441 169.6
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.