CID 9963057

Bedoradrine

Structural Information

Molecular Formula
C24H32N2O5
SMILES
CN(C)C(=O)COC1=CC2=C(CC[C@@H](C2)NC[C@@H](C3=CC(=C(C=C3)O)CCO)O)C=C1
InChI
InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1
InChIKey
OANCEOSLKSTLTA-REWPJTCUSA-N
Compound name
2-[[(7S)-7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

900
Patents

428.2311 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.23838 204.6
[M+Na]+ 451.22032 212.8
[M+NH4]+ 446.26492 209.3
[M+K]+ 467.19426 207.9
[M-H]- 427.22382 207.4
[M+Na-2H]- 449.20577 207.3
[M]+ 428.23055 206.1
[M]- 428.23165 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe