CID 89514116

Chebi:233182

Structural Information

Molecular Formula
C20H30N2O3
SMILES
CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)CC4=CC=C(C=C4)OC)O)O
InChI
InChI=1S/C20H30N2O3/c1-21-14-10-20-8-7-18(23)16(11-20)19(24)17(22(20)12-14)9-13-3-5-15(25-2)6-4-13/h3-6,14,16-19,21,23-24H,7-12H2,1-2H3/t14-,16-,17-,18-,19-,20+/m0/s1
InChIKey
HVRDDVYGBZQREE-KKMIJOEASA-N
Compound name
(1S,3S,6S,7S,8S,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-5-azatricyclo[6.3.1.01,5]dodecane-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.22565 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.23293 183.5
[M+Na]+ 369.21487 187.5
[M-H]- 345.21837 186.0
[M+NH4]+ 364.25947 199.8
[M+K]+ 385.18881 182.4
[M+H-H2O]+ 329.22291 175.9
[M+HCOO]- 391.22385 194.5
[M+CH3COO]- 405.23950 191.3
[M+Na-2H]- 367.20032 183.8
[M]+ 346.22510 179.1
[M]- 346.22620 179.1
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.