CID 5275729

Methyl (1r,4as,10ar)-7-hydroxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthrene-1-carboxylate

Structural Information

Molecular Formula
C18H22O4
SMILES
C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)O)(C)C(=O)OC
InChI
InChI=1S/C18H22O4/c1-17-7-4-8-18(2,16(21)22-3)15(17)10-14(20)12-9-11(19)5-6-13(12)17/h5-6,9,15,19H,4,7-8,10H2,1-3H3/t15-,17-,18-/m1/s1
InChIKey
RZAQYGXKTKKXNJ-KBAYOESNSA-N
Compound name
methyl (1R,4aS,10aR)-7-hydroxy-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

1
Patents

302.1518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 169.1
[M+Na]+ 325.14102 176.6
[M-H]- 301.14452 172.7
[M+NH4]+ 320.18562 189.7
[M+K]+ 341.11496 173.2
[M+H-H2O]+ 285.14906 163.2
[M+HCOO]- 347.15000 182.8
[M+CH3COO]- 361.16565 203.5
[M+Na-2H]- 323.12647 173.0
[M]+ 302.15125 168.0
[M]- 302.15235 168.0
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

patents stripe