CID 5275731

Methyl (1s,4as,10ar)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carboxylate

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CCC[C@]([C@@H]1CC(=O)C3=CC=CC=C23)(C)C(=O)OC
InChI
InChI=1S/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17-,18+/m1/s1
InChIKey
VLZCYMUKCICBKI-NXHRZFHOSA-N
Compound name
methyl (1S,4aS,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 166.4
[M+Na]+ 309.14612 173.6
[M-H]- 285.14962 171.1
[M+NH4]+ 304.19072 188.1
[M+K]+ 325.12006 170.2
[M+H-H2O]+ 269.15416 159.9
[M+HCOO]- 331.15510 181.5
[M+CH3COO]- 345.17075 202.4
[M+Na-2H]- 307.13157 171.0
[M]+ 286.15635 165.1
[M]- 286.15745 165.1
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.