CID 13769

Testolactone

Structural Information

Molecular Formula
C19H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
InChIKey
BPEWUONYVDABNZ-DZBHQSCQSA-N
Compound name
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

221
References

76886
Patents

300.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.179826 169.2
[M+Na]+ 323.161768 175.4
[M-H]- 299.165274 174.5
[M+NH4]+ 318.206373 189.7
[M+K]+ 339.135708 172.0
[M+H-H2O]+ 283.169810 161.1
[M+HCOO]- 345.170751 179.1
[M+CH3COO]- 359.186401 179.1
[M+Na-2H]- 321.147216 174.0
[M]+ 300.17200142 164.1
[M]- 300.17309858 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe