CID 6482641

(3s,5s)-5-[(4-chlorophenyl)sulfinylmethyl]-3-(imidazol-1-ylmethyl)-3-(3-methoxyphenyl)-2-methyl-isoxazolidine

Structural Information

Molecular Formula
C22H24ClN3O3S
SMILES
CN1[C@](C[C@H](O1)CS(=O)C2=CC=C(C=C2)Cl)(CN3C=CN=C3)C4=CC(=CC=C4)OC
InChI
InChI=1S/C22H24ClN3O3S/c1-25-22(15-26-11-10-24-16-26,17-4-3-5-19(12-17)28-2)13-20(29-25)14-30(27)21-8-6-18(23)7-9-21/h3-12,16,20H,13-15H2,1-2H3/t20-,22+,30?/m0/s1
InChIKey
NUGXZFJPPZPQLT-LQJKZYHVSA-N
Compound name
(3S,5S)-5-[(4-chlorophenyl)sulfinylmethyl]-3-(imidazol-1-ylmethyl)-3-(3-methoxyphenyl)-2-methyl-1,2-oxazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.12268 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12996 202.8
[M+Na]+ 468.11190 211.9
[M-H]- 444.11540 213.3
[M+NH4]+ 463.15650 213.5
[M+K]+ 484.08584 207.1
[M+H-H2O]+ 428.11994 193.9
[M+HCOO]- 490.12088 211.8
[M+CH3COO]- 504.13653 212.2
[M+Na-2H]- 466.09735 198.5
[M]+ 445.12213 209.7
[M]- 445.12323 209.7
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.