CID 71751355

7,8-didehydro-oxandrolone

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(COC(=O)C4)C)[C@@H]1CC[C@]2(C)O
InChI
InChI=1S/C19H28O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h5,12,14-15,21H,4,6-11H2,1-3H3/t12-,14-,15-,17-,18-,19-/m0/s1
InChIKey
RINDDQBMPABEIP-ZKTHPVAPSA-N
Compound name
(1S,3aS,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,5,5a,6,9,9b,10,11-decahydroindeno[4,5-h]isochromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.20386 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 172.6
[M+Na]+ 327.19308 179.4
[M-H]- 303.19658 176.8
[M+NH4]+ 322.23768 196.4
[M+K]+ 343.16702 175.3
[M+H-H2O]+ 287.20112 166.8
[M+HCOO]- 349.20206 181.6
[M+CH3COO]- 363.21771 182.5
[M+Na-2H]- 325.17853 175.6
[M]+ 304.20331 167.9
[M]- 304.20441 167.9
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

No patent data available for this compound.