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]+ 347.22170 183.3
[M+Na]+ 369.20364 193.7
[M+NH4]+ 364.24824 191.9
[M+K]+ 385.17758 186.3
[M-H]- 345.20714 184.5
[M+Na-2H]- 367.18909 184.9
[M]+ 346.21387 185.1
[M]- 346.21497 185.1
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.