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

19
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 168.2
[M+Na]+ 311.16177 174.0
[M-H]- 287.16527 170.1
[M+NH4]+ 306.20637 186.8
[M+K]+ 327.13571 169.5
[M+H-H2O]+ 271.16981 162.3
[M+HCOO]- 333.17075 180.1
[M+CH3COO]- 347.18640 200.6
[M+Na-2H]- 309.14722 170.3
[M]+ 288.17200 164.2
[M]- 288.17310 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