PubChemLite - Chembl56565 (C32H34F3N2O3)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)C(F)(F)F)OCC2)C5CCOCC5

InChI

InChI=1S/C32H33F3N2O3/c1-37(2,29-14-16-39-17-15-29)21-22-3-10-28(11-4-22)36-31(38)25-13-18-40-30-12-7-24(19-26(30)20-25)23-5-8-27(9-6-23)32(33,34)35/h3-12,19-20,29H,13-18,21H2,1-2H3/p+1

InChIKey

JUEYXIWASNAVBU-UHFFFAOYSA-O

Compound name

dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium

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]+	552.25942	233.6
[M+Na]+	574.24136	234.4
[M-H]-	550.24486	244.3
[M+NH4]+	569.28596	235.2
[M+K]+	590.21530	230.7
[M+H-H2O]+	534.24940	223.8
[M+HCOO]-	596.25034	242.5
[M+CH3COO]-	610.26599	248.1
[M+Na-2H]-	572.22681	236.7
[M]+	551.25159	224.3
[M]-	551.25269	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.25942

233.6

[M+Na]+

574.24136

234.4

[M-H]-

550.24486

244.3

[M+NH4]+

569.28596

235.2

[M+K]+

590.21530

230.7

[M+H-H2O]+

534.24940

223.8

[M+HCOO]-

596.25034

242.5

[M+CH3COO]-

610.26599

248.1

[M+Na-2H]-

572.22681

236.7

[M]+

551.25159

224.3

[M]-

551.25269

224.3

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

Chembl56565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe