CID 172879963

Chebi:233181

Structural Information

Molecular Formula
C20H28N2O3
SMILES
CN[C@H]1C[C@]23CCC(=O)[C@H](C2)[C@@H]([C@@H](N3C1)CC4=CC=C(C=C4)OC)O
InChI
InChI=1S/C20H28N2O3/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/h3-6,14,16-17,19,21,24H,7-12H2,1-2H3/t14-,16-,17-,19-,20+/m0/s1
InChIKey
UNCIKOOAXSXCTI-ABWNYZJXSA-N
Compound name
(1S,3S,6S,7S,8R)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-5-azatricyclo[6.3.1.01,5]dodecan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.21 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.217276 182.5
[M+Na]+ 367.199218 187.1
[M-H]- 343.202724 186.3
[M+NH4]+ 362.243823 199.4
[M+K]+ 383.173158 182.2
[M+H-H2O]+ 327.207260 174.4
[M+HCOO]- 389.208201 195.1
[M+CH3COO]- 403.223851 191.0
[M+Na-2H]- 365.184666 183.1
[M]+ 344.20945142 179.0
[M]- 344.21054858 179.0
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.