PubChemLite - 263842-98-4 (C32H37NO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CN=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C32H37NO6S2/c1-21(2)32(15-14-23-11-8-7-9-12-23)19-26(34)29(30(35)38-32)40-28-17-22(3)27(18-25(28)31(4,5)6)39-41(36,37)24-13-10-16-33-20-24/h7-13,16-18,20-21,34H,14-15,19H2,1-6H3

InChIKey

INAHSXDQFVYVOR-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] pyridine-3-sulfonate

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]+	596.21352	239.2
[M+Na]+	618.19546	243.3
[M-H]-	594.19896	248.0
[M+NH4]+	613.24006	240.7
[M+K]+	634.16940	239.0
[M+H-H2O]+	578.20350	229.0
[M+HCOO]-	640.20444	241.5
[M+CH3COO]-	654.22009	253.4
[M+Na-2H]-	616.18091	239.6
[M]+	595.20569	245.5
[M]-	595.20679	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.21352

239.2

[M+Na]+

618.19546

243.3

[M-H]-

594.19896

248.0

[M+NH4]+

613.24006

240.7

[M+K]+

634.16940

239.0

[M+H-H2O]+

578.20350

229.0

[M+HCOO]-

640.20444

241.5

[M+CH3COO]-

654.22009

253.4

[M+Na-2H]-

616.18091

239.6

[M]+

595.20569

245.5

[M]-

595.20679

245.5

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

263842-98-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe