CID 129903988

[(1s,5s,6r)-3-benzyl-4-thioxo-7,8-dioxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-yl-methanone

Structural Information

Molecular Formula
C17H20N2O3S
SMILES
C1CCN(C1)C(=O)[C@H]2[C@H]3C(=S)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C17H20N2O3S/c20-16(18-8-4-5-9-18)14-15-17(23)19(11-13(21-14)22-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14+,15-/m0/s1
InChIKey
GXNNQHTUWOSGBZ-ZNMIVQPWSA-N
Compound name
[(1S,5S,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11948 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12676 176.8
[M+Na]+ 355.10870 182.8
[M-H]- 331.11220 184.1
[M+NH4]+ 350.15330 190.9
[M+K]+ 371.08264 181.2
[M+H-H2O]+ 315.11674 170.8
[M+HCOO]- 377.11768 185.4
[M+CH3COO]- 391.13333 186.6
[M+Na-2H]- 353.09415 173.4
[M]+ 332.11893 176.7
[M]- 332.12003 176.7
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.