CID 135424877

Schembl7266208

Structural Information

Molecular Formula
C22H29N3O4S
SMILES
CC(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)C4CCCCC4
InChI
InChI=1S/C22H29N3O4S/c1-14(2)12-13-25-19(15-8-4-3-5-9-15)20(26)18(22(25)27)21-23-16-10-6-7-11-17(16)30(28,29)24-21/h6-7,10-11,14-15,19,26H,3-5,8-9,12-13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKey
HZSCSDGITKQGNJ-IBGZPJMESA-N
Compound name
(2S)-2-cyclohexyl-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

431.18787 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.19515 202.1
[M+Na]+ 454.17709 208.1
[M-H]- 430.18059 205.4
[M+NH4]+ 449.22169 211.5
[M+K]+ 470.15103 201.6
[M+H-H2O]+ 414.18513 193.7
[M+HCOO]- 476.18607 206.9
[M+CH3COO]- 490.20172 208.5
[M+Na-2H]- 452.16254 197.5
[M]+ 431.18732 200.2
[M]- 431.18842 200.2
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.