CID 14104516

10582-53-3

Structural Information

Molecular Formula
C18H24O3
SMILES
CC(=O)CCC1=C2CC[C@]3([C@H]([C@@H]2CCC1=O)CCC3=O)C
InChI
InChI=1S/C18H24O3/c1-11(19)3-4-14-12-9-10-18(2)15(6-8-17(18)21)13(12)5-7-16(14)20/h13,15H,3-10H2,1-2H3/t13-,15+,18+/m1/s1
InChIKey
ZBPXAZAHJQARGF-XUWXXGDYSA-N
Compound name
(3aS,9aS,9bS)-3a-methyl-6-(3-oxobutyl)-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

288.17255 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 168.5
[M+Na]+ 311.161768 174.6
[M-H]- 287.165274 172.7
[M+NH4]+ 306.206373 190.0
[M+K]+ 327.135708 170.3
[M+H-H2O]+ 271.169810 163.3
[M+HCOO]- 333.170751 183.0
[M+CH3COO]- 347.186401 204.0
[M+Na-2H]- 309.147216 167.9
[M]+ 288.17200142 165.9
[M]- 288.17309858 165.9
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

patents stripe