CID 68639490

Azetidine derivative 4

Structural Information

Molecular Formula
C29H30Cl2F3N3O5S
SMILES
CC(CO)(CO)NC(=O)C1=CC(=CC(=C1)N(C2CN(C2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)S(=O)(=O)C)C(F)(F)F
InChI
InChI=1S/C29H30Cl2F3N3O5S/c1-28(16-38,17-39)35-27(40)20-11-21(29(32,33)34)13-24(12-20)37(43(2,41)42)25-14-36(15-25)26(18-3-7-22(30)8-4-18)19-5-9-23(31)10-6-19/h3-13,25-26,38-39H,14-17H2,1-2H3,(H,35,40)
InChIKey
OMKQCMZJBZXEKN-UHFFFAOYSA-N
Compound name
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

659.12354 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.13082 240.8
[M+Na]+ 682.11276 243.5
[M+NH4]+ 677.15736 238.4
[M+K]+ 698.08670 239.9
[M-H]- 658.11626 237.4
[M+Na-2H]- 680.09821 242.3
[M]+ 659.12299 239.7
[M]- 659.12409 239.7
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

patents stripe