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]+ 345.21728 182.5
[M+Na]+ 367.19922 187.1
[M-H]- 343.20272 186.3
[M+NH4]+ 362.24382 199.4
[M+K]+ 383.17316 182.2
[M+H-H2O]+ 327.20726 174.4
[M+HCOO]- 389.20820 195.1
[M+CH3COO]- 403.22385 191.0
[M+Na-2H]- 365.18467 183.1
[M]+ 344.20945 179.0
[M]- 344.21055 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.