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]+ 319.190376 175.6
[M+Na]+ 341.172318 181.9
[M-H]- 317.175824 177.5
[M+NH4]+ 336.216923 194.8
[M+K]+ 357.146258 178.1
[M+H-H2O]+ 301.180360 169.8
[M+HCOO]- 363.181301 187.2
[M+CH3COO]- 377.196951 205.5
[M+Na-2H]- 339.157766 178.5
[M]+ 318.18255142 173.9
[M]- 318.18364858 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.