PubChemLite - Chembl1079587 (C24H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@@H]2[C@@H](C3CCC2CC3)C(=C(C1=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O

InChI

InChI=1S/C24H32N4O6S2/c1-13(2)10-11-28-21-15-6-4-14(5-7-15)19(21)22(29)20(24(28)30)23-25-17-9-8-16(26-35(3,31)32)12-18(17)36(33,34)27-23/h8-9,12-15,19,21,26,29H,4-7,10-11H2,1-3H3,(H,25,27)/t14?,15?,19-,21+/m1/s1

InChIKey

HRDGQOZZSBFFNJ-SUNZTYGSSA-N

Compound name

N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	537.18361	212.4
[M+Na]+	559.16555	213.5
[M-H]-	535.16905	205.3
[M+NH4]+	554.21015	219.2
[M+K]+	575.13949	209.9
[M+H-H2O]+	519.17359	205.9
[M+HCOO]-	581.17453	201.6
[M+CH3COO]-	595.19018	213.9
[M+Na-2H]-	557.15100	221.8
[M]+	536.17578	217.0
[M]-	536.17688	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.18361

212.4

[M+Na]+

559.16555

213.5

[M-H]-

535.16905

205.3

[M+NH4]+

554.21015

219.2

[M+K]+

575.13949

209.9

[M+H-H2O]+

519.17359

205.9

[M+HCOO]-

581.17453

201.6

[M+CH3COO]-

595.19018

213.9

[M+Na-2H]-

557.15100

221.8

[M]+

536.17578

217.0

[M]-

536.17688

217.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1079587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe