CID 45379943

(1r,5r,6s)-3-benzyl-n-[(1r)-1-(hydroxymethyl)-3-methyl-butyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide

Structural Information

Molecular Formula
C19H26N2O5
SMILES
CC(C)C[C@H](CO)NC(=O)[C@@H]1[C@@H]2C(=O)N(C[C@@H](O2)O1)CC3=CC=CC=C3
InChI
InChI=1S/C19H26N2O5/c1-12(2)8-14(11-22)20-18(23)16-17-19(24)21(10-15(25-16)26-17)9-13-6-4-3-5-7-13/h3-7,12,14-17,22H,8-11H2,1-2H3,(H,20,23)/t14-,15-,16+,17-/m1/s1
InChIKey
YLFMGINTBAGZCH-WCXIOVBPSA-N
Compound name
(1R,5R,7S)-3-benzyl-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.18417 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19145 188.1
[M+Na]+ 385.17339 190.8
[M-H]- 361.17689 191.6
[M+NH4]+ 380.21799 198.5
[M+K]+ 401.14733 190.2
[M+H-H2O]+ 345.18143 180.6
[M+HCOO]- 407.18237 199.8
[M+CH3COO]- 421.19802 217.6
[M+Na-2H]- 383.15884 187.2
[M]+ 362.18362 188.9
[M]- 362.18472 188.9
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.