CID 483345

Chembl104867

Structural Information

Molecular Formula
C33H40N4O4S
SMILES
CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(C3NC4=CC=CC=C4S(=O)(=O)N3)C5=CC=CC=C5
InChI
InChI=1S/C33H40N4O4S/c1-3-21-37(32(38)41-25-26-12-6-4-7-13-26)28-18-22-36(23-19-28)24-20-33(2,27-14-8-5-9-15-27)31-34-29-16-10-11-17-30(29)42(39,40)35-31/h3-17,28,31,34-35H,1,18-25H2,2H3
InChIKey
MJDPZVNLAHDUND-UHFFFAOYSA-N
Compound name
benzyl N-[1-[3-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.27704 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.28432 238.3
[M+Na]+ 611.26626 237.4
[M-H]- 587.26976 242.6
[M+NH4]+ 606.31086 237.5
[M+K]+ 627.24020 230.2
[M+H-H2O]+ 571.27430 225.1
[M+HCOO]- 633.27524 239.8
[M+CH3COO]- 647.29089 253.1
[M+Na-2H]- 609.25171 238.4
[M]+ 588.27649 233.6
[M]- 588.27759 233.6
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.