PubChemLite - 263842-59-7 (C33H37F3N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C(C)(C)C)SC3=C(C[C@@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,38-40H,13-14,17H2,1-6H3/t32-/m0/s1

InChIKey

IWGCWLPKGZMQET-YTTGMZPUSA-N

Compound name

N-[5-tert-butyl-4-[[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-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]+	679.21178	252.3
[M+Na]+	701.19372	255.8
[M-H]-	677.19722	255.6
[M+NH4]+	696.23832	249.6
[M+K]+	717.16766	250.6
[M+H-H2O]+	661.20176	240.0
[M+HCOO]-	723.20270	248.8
[M+CH3COO]-	737.21835	269.3
[M+Na-2H]-	699.17917	252.8
[M]+	678.20395	253.9
[M]-	678.20505	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.21178

252.3

[M+Na]+

701.19372

255.8

[M-H]-

677.19722

255.6

[M+NH4]+

696.23832

249.6

[M+K]+

717.16766

250.6

[M+H-H2O]+

661.20176

240.0

[M+HCOO]-

723.20270

248.8

[M+CH3COO]-

737.21835

269.3

[M+Na-2H]-

699.17917

252.8

[M]+

678.20395

253.9

[M]-

678.20505

253.9

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

263842-59-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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