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]+ 303.159076 169.1
[M+Na]+ 325.141018 176.6
[M-H]- 301.144524 172.7
[M+NH4]+ 320.185623 189.7
[M+K]+ 341.114958 173.2
[M+H-H2O]+ 285.149060 163.2
[M+HCOO]- 347.150001 182.8
[M+CH3COO]- 361.165651 203.5
[M+Na-2H]- 323.126466 173.0
[M]+ 302.15125142 168.0
[M]- 302.15234858 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