CID 6482632

(3s,5s)-3-imidazol-1-yl-2-methyl-3-phenyl-5-(p-tolylsulfanylmethyl)isoxazolidine

Structural Information

Molecular Formula
C21H23N3OS
SMILES
CC1=CC=C(C=C1)SC[C@@H]2C[C@](N(O2)C)(C3=CC=CC=C3)N4C=CN=C4
InChI
InChI=1S/C21H23N3OS/c1-17-8-10-20(11-9-17)26-15-19-14-21(23(2)25-19,24-13-12-22-16-24)18-6-4-3-5-7-18/h3-13,16,19H,14-15H2,1-2H3/t19-,21+/m0/s1
InChIKey
WAIBEZPDHWDXDY-PZJWPPBQSA-N
Compound name
(3S,5S)-3-imidazol-1-yl-2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1,2-oxazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1562 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16348 185.2
[M+Na]+ 388.14542 194.3
[M-H]- 364.14892 195.5
[M+NH4]+ 383.19002 198.5
[M+K]+ 404.11936 189.6
[M+H-H2O]+ 348.15346 176.0
[M+HCOO]- 410.15440 199.9
[M+CH3COO]- 424.17005 195.9
[M+Na-2H]- 386.13087 183.0
[M]+ 365.15565 188.0
[M]- 365.15675 188.0
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.