PubChemLite - Schembl7396407 (C34H35F2N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4=CC=C(C=C4)F)CCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C34H35F2N3O5S/c1-3-29(25-5-4-6-28(19-25)38-45(42,43)31-21-39(2)22-37-31)32-30(40)20-34(44-33(32)41,17-15-23-7-11-26(35)12-8-23)18-16-24-9-13-27(36)14-10-24/h4-14,19,21-22,29,38,40H,3,15-18,20H2,1-2H3

InChIKey

UVNNNXSWZBCWHY-UHFFFAOYSA-N

Compound name

N-[3-[1-[2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]propyl]phenyl]-1-methylimidazole-4-sulfonamide

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]+	636.23384	251.4
[M+Na]+	658.21578	256.5
[M-H]-	634.21928	260.9
[M+NH4]+	653.26038	250.9
[M+K]+	674.18972	250.2
[M+H-H2O]+	618.22382	238.0
[M+HCOO]-	680.22476	258.6
[M+CH3COO]-	694.24041	263.7
[M+Na-2H]-	656.20123	247.3
[M]+	635.22601	253.7
[M]-	635.22711	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.23384

251.4

[M+Na]+

658.21578

256.5

[M-H]-

634.21928

260.9

[M+NH4]+

653.26038

250.9

[M+K]+

674.18972

250.2

[M+H-H2O]+

618.22382

238.0

[M+HCOO]-

680.22476

258.6

[M+CH3COO]-

694.24041

263.7

[M+Na-2H]-

656.20123

247.3

[M]+

635.22601

253.7

[M]-

635.22711

253.7

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

Schembl7396407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe