PubChemLite - Schembl49340 (C25H34N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(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/C25H34N4O6S2/c1-25(2,3)11-12-29-21-15-7-5-14(6-8-15)19(21)22(30)20(24(29)31)23-26-17-10-9-16(27-36(4,32)33)13-18(17)37(34,35)28-23/h9-10,13-15,19,21,27,30H,5-8,11-12H2,1-4H3,(H,26,28)/t14?,15?,19-,21+/m1/s1

InChIKey

ISHPSLUDKVWHFU-SUNZTYGSSA-N

Compound name

N-[3-[(2S,7R)-3-(3,3-dimethylbutyl)-6-hydroxy-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]+	551.19924	221.6
[M+Na]+	573.18118	222.7
[M-H]-	549.18468	214.4
[M+NH4]+	568.22578	227.9
[M+K]+	589.15512	219.1
[M+H-H2O]+	533.18922	215.2
[M+HCOO]-	595.19016	209.9
[M+CH3COO]-	609.20581	222.5
[M+Na-2H]-	571.16663	232.7
[M]+	550.19141	226.3
[M]-	550.19251	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.19924

221.6

[M+Na]+

573.18118

222.7

[M-H]-

549.18468

214.4

[M+NH4]+

568.22578

227.9

[M+K]+

589.15512

219.1

[M+H-H2O]+

533.18922

215.2

[M+HCOO]-

595.19016

209.9

[M+CH3COO]-

609.20581

222.5

[M+Na-2H]-

571.16663

232.7

[M]+

550.19141

226.3

[M]-

550.19251

226.3

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

Schembl49340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe