CID 516396

Chembl118808

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CCCC([C@@H]1CCC3=C2C=C(C=C3)OC)(C)C(=O)O
InChI
InChI=1S/C18H24O3/c1-17-9-4-10-18(2,16(19)20)15(17)8-6-12-5-7-13(21-3)11-14(12)17/h5,7,11,15H,4,6,8-10H2,1-3H3,(H,19,20)/t15-,17-,18?/m1/s1
InChIKey
WEGOBZDECLEAOK-KOFGWKMWSA-N
Compound name
(4aS,10aR)-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

6
Patents

288.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 168.4
[M+Na]+ 311.16177 174.8
[M-H]- 287.16527 171.6
[M+NH4]+ 306.20637 189.4
[M+K]+ 327.13571 171.2
[M+H-H2O]+ 271.16981 162.2
[M+HCOO]- 333.17075 181.8
[M+CH3COO]- 347.18640 201.4
[M+Na-2H]- 309.14722 172.6
[M]+ 288.17200 166.2
[M]- 288.17310 166.2
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

patents stripe