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

75994
Patents

300.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 169.2
[M+Na]+ 323.16177 175.4
[M-H]- 299.16527 174.5
[M+NH4]+ 318.20637 189.7
[M+K]+ 339.13571 172.0
[M+H-H2O]+ 283.16981 161.1
[M+HCOO]- 345.17075 179.1
[M+CH3COO]- 359.18640 179.1
[M+Na-2H]- 321.14722 174.0
[M]+ 300.17200 164.1
[M]- 300.17310 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.