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]+ 289.17983 168.5
[M+Na]+ 311.16177 174.6
[M-H]- 287.16527 172.7
[M+NH4]+ 306.20637 190.0
[M+K]+ 327.13571 170.3
[M+H-H2O]+ 271.16981 163.3
[M+HCOO]- 333.17075 183.0
[M+CH3COO]- 347.18640 204.0
[M+Na-2H]- 309.14722 167.9
[M]+ 288.17200 165.9
[M]- 288.17310 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