CID 24768935

Bms-641988

Structural Information

Molecular Formula
C20H20F3N3O5S
SMILES
CCS(=O)(=O)N[C@@H]1C[C@@]2([C@@H]3[C@H]([C@]1(O2)C)C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C
InChI
InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18-,19+/m1/s1
InChIKey
HYNANJUKEMCYEQ-HIGHGGLBSA-N
Compound name
N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

136
Patents

471.10757 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.11485 195.6
[M+Na]+ 494.09679 199.8
[M+NH4]+ 489.14139 197.3
[M+K]+ 510.07073 193.8
[M-H]- 470.10029 184.0
[M+Na-2H]- 492.08224 192.8
[M]+ 471.10702 192.3
[M]- 471.10812 192.3
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