CID 3081389

4,5-dihydrotestolactone

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CC[C@H]4[C@@]3(C=CC(=O)C4)C
InChI
InChI=1S/C19H26O3/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/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15+,16+,18+,19+/m1/s1
InChIKey
CVGNVLKFFBPCIQ-UTQPNVHDSA-N
Compound name
(4aS,4bR,6aR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,6a,7,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

302.1882 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 174.5
[M+Na]+ 325.17742 185.5
[M+NH4]+ 320.22202 187.0
[M+K]+ 341.15136 174.2
[M-H]- 301.18092 179.1
[M+Na-2H]- 323.16287 177.7
[M]+ 302.18765 177.7
[M]- 302.18875 177.7
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

No patent data available for this compound.