PubChemLite - Chembl1076317 (C25H23F3N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4N(C3=O)CC6=C(C(=C(C=C6)F)F)F)O

InChI

InChI=1S/C25H23F3N4O6S2/c1-39(35,36)30-14-5-7-16-17(9-14)40(37,38)31-24(29-16)19-23(33)18-11-2-3-12(8-11)22(18)32(25(19)34)10-13-4-6-15(26)21(28)20(13)27/h4-7,9,11-12,18,22,30,33H,2-3,8,10H2,1H3,(H,29,31)/t11-,12+,18-,22+/m1/s1

InChIKey

DZBBRFNKHHUSAM-YHNLMFTJSA-N

Compound name

N-[3-[(1S,2S,7R,8R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undec-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]+	597.10842	228.9
[M+Na]+	619.09036	238.4
[M-H]-	595.09386	229.4
[M+NH4]+	614.13496	236.3
[M+K]+	635.06430	231.2
[M+H-H2O]+	579.09840	222.7
[M+HCOO]-	641.09934	225.9
[M+CH3COO]-	655.11499	233.3
[M+Na-2H]-	617.07581	228.8
[M]+	596.10059	231.5
[M]-	596.10169	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.10842

228.9

[M+Na]+

619.09036

238.4

[M-H]-

595.09386

229.4

[M+NH4]+

614.13496

236.3

[M+K]+

635.06430

231.2

[M+H-H2O]+

579.09840

222.7

[M+HCOO]-

641.09934

225.9

[M+CH3COO]-

655.11499

233.3

[M+Na-2H]-

617.07581

228.8

[M]+

596.10059

231.5

[M]-

596.10169

231.5

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

Chembl1076317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe