PubChemLite - Dihydropyran-2-one deriv. 58 (C38H42N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CC(=C2)C3=CN=CC=C3)C(C)(C)C)SC4=C(CC(OC4=O)(CCC5=CC=C(C=C5)N)C(C)C)O

InChI

InChI=1S/C38H42N2O6S2/c1-24(2)38(17-16-26-12-14-29(39)15-13-26)22-32(41)35(36(42)45-38)47-34-19-25(3)33(21-31(34)37(4,5)6)46-48(43,44)30-11-7-9-27(20-30)28-10-8-18-40-23-28/h7-15,18-21,23-24,41H,16-17,22,39H2,1-6H3

InChIKey

IHXZBBUDTSDFBU-UHFFFAOYSA-N

Compound name

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 3-pyridin-3-ylbenzenesulfonate

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]+	687.25568	261.2
[M+Na]+	709.23762	264.0
[M-H]-	685.24112	271.7
[M+NH4]+	704.28222	258.0
[M+K]+	725.21156	259.3
[M+H-H2O]+	669.24566	249.1
[M+HCOO]-	731.24660	262.7
[M+CH3COO]-	745.26225	273.5
[M+Na-2H]-	707.22307	260.8
[M]+	686.24785	265.6
[M]-	686.24895	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.25568

261.2

[M+Na]+

709.23762

264.0

[M-H]-

685.24112

271.7

[M+NH4]+

704.28222

258.0

[M+K]+

725.21156

259.3

[M+H-H2O]+

669.24566

249.1

[M+HCOO]-

731.24660

262.7

[M+CH3COO]-

745.26225

273.5

[M+Na-2H]-

707.22307

260.8

[M]+

686.24785

265.6

[M]-

686.24895

265.6

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

Dihydropyran-2-one deriv. 58

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe