CID 129903995

(1r,5s,6r)-3-benzyl-6-[(2r)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one

Structural Information

Molecular Formula
C18H22N2O5
SMILES
C1C[C@@H](N(C1)C(=O)[C@H]2[C@H]3C(=O)N(C[C@H](O3)O2)CC4=CC=CC=C4)CO
InChI
InChI=1S/C18H22N2O5/c21-11-13-7-4-8-20(13)18(23)16-15-17(22)19(10-14(24-15)25-16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,21H,4,7-11H2/t13-,14-,15+,16-/m1/s1
InChIKey
WGUGNPNRDVDWIJ-LVQVYYBASA-N
Compound name
(1S,5R,7R)-3-benzyl-7-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.15286 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 179.7
[M+Na]+ 369.14208 184.3
[M-H]- 345.14558 185.6
[M+NH4]+ 364.18668 191.4
[M+K]+ 385.11602 182.9
[M+H-H2O]+ 329.15012 172.5
[M+HCOO]- 391.15106 190.8
[M+CH3COO]- 405.16671 188.7
[M+Na-2H]- 367.12753 177.3
[M]+ 346.15231 178.5
[M]- 346.15341 178.5
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.