CID 129205086

Azd-0284

Structural Information

Molecular Formula
C21H18F6N2O5S
SMILES
CC(=O)N1CC2=C([C@@H]1C(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)C=CC(=C2)S(=O)(=O)C
InChI
InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKey
QYYZXEPEVBXNNA-QGZVFWFLSA-N
Compound name
(1R)-2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4656
Patents

524.08405 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.09133 212.0
[M+Na]+ 547.07327 218.8
[M-H]- 523.07677 209.5
[M+NH4]+ 542.11787 218.6
[M+K]+ 563.04721 214.2
[M+H-H2O]+ 507.08131 201.5
[M+HCOO]- 569.08225 213.5
[M+CH3COO]- 583.09790 238.5
[M+Na-2H]- 545.05872 213.1
[M]+ 524.08350 207.6
[M]- 524.08460 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe