PubChemLite - 207736-42-3 (C34H38F3NO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C34H38F3NO6S2/c1-20(2)33(16-15-22-7-11-24(39)12-8-22)19-28(40)30(31(41)44-33)45-29-17-21(3)27(18-26(29)32(4,5)6)38-46(42,43)25-13-9-23(10-14-25)34(35,36)37/h7-14,17-18,20,38-40H,15-16,19H2,1-6H3

InChIKey

ONLTWQMIGWIEOY-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide

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]+	678.21658	252.2
[M+Na]+	700.19852	255.3
[M-H]-	676.20202	256.4
[M+NH4]+	695.24312	250.8
[M+K]+	716.17246	250.3
[M+H-H2O]+	660.20656	240.2
[M+HCOO]-	722.20750	249.6
[M+CH3COO]-	736.22315	269.5
[M+Na-2H]-	698.18397	252.2
[M]+	677.20875	253.7
[M]-	677.20985	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.21658

252.2

[M+Na]+

700.19852

255.3

[M-H]-

676.20202

256.4

[M+NH4]+

695.24312

250.8

[M+K]+

716.17246

250.3

[M+H-H2O]+

660.20656

240.2

[M+HCOO]-

722.20750

249.6

[M+CH3COO]-

736.22315

269.5

[M+Na-2H]-

698.18397

252.2

[M]+

677.20875

253.7

[M]-

677.20985

253.7

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

207736-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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