CID 217192

38234-13-8

Structural Information

Molecular Formula

C₂₀H₂₈O₂

SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@H]([C@@H]3CC2)C(=O)OC)C

InChI

InChI=1S/C20H28O2/c1-13(2)14-7-9-17-15(12-14)8-10-18-16(19(21)22-4)6-5-11-20(17,18)3/h7,9,12-13,16,18H,5-6,8,10-11H2,1-4H3/t16-,18+,20-/m1/s1

InChIKey

SBNUIZOWGOMXEN-IMFGXOCKSA-N

Compound name

methyl (1R,4aS,10aS)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.20892 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.216196	173.9
[M+Na]+	323.198138	178.5
[M-H]-	299.201644	177.8
[M+NH4]+	318.242743	193.1
[M+K]+	339.172078	175.0
[M+H-H2O]+	283.206180	167.0
[M+HCOO]-	345.207121	186.9
[M+CH3COO]-	359.222771	208.2
[M+Na-2H]-	321.183586	174.9
[M]+	300.20837142	171.4
[M]-	300.20946858	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.