CID 157009999

5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2h-phenanthrene-4-carboxylic acid

Structural Information

Molecular Formula
C21H30O4
SMILES
CC(C)C1=C(C(=C2C3C(CCC(C3CCC2=C1)(C)C)C(=O)O)O)OC
InChI
InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)18(22)19(14)25-5)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24)
InChIKey
LGAMCBOKOMIWEL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 183.0
[M+Na]+ 369.203638 188.7
[M-H]- 345.207144 184.8
[M+NH4]+ 364.248243 199.5
[M+K]+ 385.177578 185.1
[M+H-H2O]+ 329.211680 177.3
[M+HCOO]- 391.212621 192.7
[M+CH3COO]- 405.228271 215.4
[M+Na-2H]- 367.189086 181.4
[M]+ 346.21387142 181.7
[M]- 346.21496858 181.7
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

No patent data available for this compound.