CID 3086732

Brn 3170020

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@]12CCC3C(C1CCO2)CCC4=C3C=CC(=C4)OC(C)(C)C(=O)O
InChI
InChI=1S/C21H28O4/c1-20(2,19(22)23)25-14-5-7-15-13(12-14)4-6-17-16(15)8-10-21(3)18(17)9-11-24-21/h5,7,12,16-18H,4,6,8-11H2,1-3H3,(H,22,23)/t16?,17?,18?,21-/m0/s1
InChIKey
OSSPFHPOWGXPTG-XPGIBRRYSA-N
Compound name
2-[[(11aS)-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-yl]oxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 181.6
[M+Na]+ 367.18798 190.7
[M+NH4]+ 362.23258 191.2
[M+K]+ 383.16192 185.3
[M-H]- 343.19148 184.0
[M+Na-2H]- 365.17343 182.8
[M]+ 344.19821 183.6
[M]- 344.19931 183.6
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.