CID 516395

(4as,10ar)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C19H26O4
SMILES
C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)OC)CO)(C)C(=O)O
InChI
InChI=1S/C19H26O4/c1-18-7-4-8-19(2,17(21)22)16(18)6-5-12-9-13(11-20)15(23-3)10-14(12)18/h9-10,16,20H,4-8,11H2,1-3H3,(H,21,22)/t16-,18-,19?/m1/s1
InChIKey
MLZDDBJEUQFMCL-SYUDBMKNSA-N
Compound name
(4aS,10aR)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.1831 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 175.6
[M+Na]+ 341.17232 181.9
[M-H]- 317.17582 177.5
[M+NH4]+ 336.21692 194.8
[M+K]+ 357.14626 178.1
[M+H-H2O]+ 301.18036 169.8
[M+HCOO]- 363.18130 187.2
[M+CH3COO]- 377.19695 205.5
[M+Na-2H]- 339.15777 178.5
[M]+ 318.18255 173.9
[M]- 318.18365 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.