CID 129903994

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

Structural Information

Molecular Formula
C18H23N3O4
SMILES
C1CNCCN(C1)C(=O)[C@H]2[C@H]3C(=O)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C18H23N3O4/c22-17(20-9-4-7-19-8-10-20)15-16-18(23)21(12-14(24-15)25-16)11-13-5-2-1-3-6-13/h1-3,5-6,14-16,19H,4,7-12H2/t14-,15+,16-/m0/s1
InChIKey
RFVQFABKJSQTCC-XHSDSOJGSA-N
Compound name
(1S,5R,7R)-3-benzyl-7-(1,4-diazepane-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

345.16885 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17613 180.0
[M+Na]+ 368.15807 182.6
[M-H]- 344.16157 184.8
[M+NH4]+ 363.20267 187.6
[M+K]+ 384.13201 183.3
[M+H-H2O]+ 328.16611 169.8
[M+HCOO]- 390.16705 187.4
[M+CH3COO]- 404.18270 186.9
[M+Na-2H]- 366.14352 179.3
[M]+ 345.16830 172.3
[M]- 345.16940 172.3
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.