CID 135874085

(5s)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C21H20N2O4S
SMILES
CC(C)[C@H]1C(=C(C(=O)N1CC2=CC=CC=C2)C3=NS(=O)(=O)C4=CC=CC=C43)O
InChI
InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
InChIKey
XKOAFAIRGVAHRA-IBGZPJMESA-N
Compound name
(2S)-1-benzyl-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

396.11438 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12166 192.3
[M+Na]+ 419.10360 203.4
[M-H]- 395.10710 201.1
[M+NH4]+ 414.14820 207.7
[M+K]+ 435.07754 197.7
[M+H-H2O]+ 379.11164 185.8
[M+HCOO]- 441.11258 207.1
[M+CH3COO]- 455.12823 203.2
[M+Na-2H]- 417.08905 189.4
[M]+ 396.11383 198.1
[M]- 396.11493 198.1
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