CID 474365

Chembl119973

Structural Information

Molecular Formula
C17H22N2O3
SMILES
C1CC23CCC1N2C(=O)N[C@@H]([C@H]([C@@H]3O)O)CC4=CC=CC=C4
InChI
InChI=1S/C17H22N2O3/c20-14-13(10-11-4-2-1-3-5-11)18-16(22)19-12-6-8-17(19,9-7-12)15(14)21/h1-5,12-15,20-21H,6-10H2,(H,18,22)/t12?,13-,14-,15+,17?/m1/s1
InChIKey
ADLGOPUKTLNJAY-QJNCVLDKSA-N
Compound name
(2R,3R,4R)-4-benzyl-2,3-dihydroxy-5,7-diazatricyclo[6.2.2.01,7]dodecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.16306 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.17034 174.0
[M+Na]+ 325.15228 178.9
[M-H]- 301.15578 177.5
[M+NH4]+ 320.19688 190.3
[M+K]+ 341.12622 175.6
[M+H-H2O]+ 285.16032 166.4
[M+HCOO]- 347.16126 185.3
[M+CH3COO]- 361.17691 182.3
[M+Na-2H]- 323.13773 172.1
[M]+ 302.16251 165.5
[M]- 302.16361 165.5
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

No patent data available for this compound.