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]+ 287.164176 166.4
[M+Na]+ 309.146118 173.6
[M-H]- 285.149624 171.1
[M+NH4]+ 304.190723 188.1
[M+K]+ 325.120058 170.2
[M+H-H2O]+ 269.154160 159.9
[M+HCOO]- 331.155101 181.5
[M+CH3COO]- 345.170751 202.4
[M+Na-2H]- 307.131566 171.0
[M]+ 286.15635142 165.1
[M]- 286.15744858 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.