CID 129903880

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

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
C1CSCCN1C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C17H20N2O4S/c20-16(18-6-8-24-9-7-18)14-15-17(21)19(11-13(22-14)23-15)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14+,15-/m1/s1
InChIKey
VOJVZLFJVXKZSY-QLFBSQMISA-N
Compound name
(1R,5S,7S)-3-benzyl-7-(thiomorpholine-4-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

348.11438 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 178.1
[M+Na]+ 371.10360 182.7
[M-H]- 347.10710 184.6
[M+NH4]+ 366.14820 189.2
[M+K]+ 387.07754 181.4
[M+H-H2O]+ 331.11164 170.4
[M+HCOO]- 393.11258 184.5
[M+CH3COO]- 407.12823 186.9
[M+Na-2H]- 369.08905 177.1
[M]+ 348.11383 176.9
[M]- 348.11493 176.9
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.