CID 101706

1-ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1h-phenanthrene-2-carboxylic acid

Structural Information

Molecular Formula
C18H24O3
SMILES
CCC1C2CCC3=C(C2CCC1(C)C(=O)O)C=CC(=C3)O
InChI
InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)
InChIKey
GEGYYIFBFKSCPK-UHFFFAOYSA-N
Compound name
1-ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

288.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 168.2
[M+Na]+ 311.161768 174.0
[M-H]- 287.165274 170.1
[M+NH4]+ 306.206373 186.8
[M+K]+ 327.135708 169.5
[M+H-H2O]+ 271.169810 162.3
[M+HCOO]- 333.170751 180.1
[M+CH3COO]- 347.186401 200.6
[M+Na-2H]- 309.147216 170.3
[M]+ 288.17200142 164.2
[M]- 288.17309858 164.2
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