PubChemLite - 263842-57-5 (C32H38N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H38N2O6S2/c1-20(2)32(14-13-22-9-11-23(35)12-10-22)18-27(36)29(30(37)40-32)41-28-16-21(3)26(17-25(28)31(4,5)6)34-42(38,39)24-8-7-15-33-19-24/h7-12,15-17,19-20,34-36H,13-14,18H2,1-6H3

InChIKey

GPYOJHGLKDMTSV-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]pyridine-3-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]+	611.22438	241.3
[M+Na]+	633.20632	244.5
[M-H]-	609.20982	248.6
[M+NH4]+	628.25092	241.3
[M+K]+	649.18026	239.6
[M+H-H2O]+	593.21436	231.5
[M+HCOO]-	655.21530	242.8
[M+CH3COO]-	669.23095	258.2
[M+Na-2H]-	631.19177	242.3
[M]+	610.21655	245.7
[M]-	610.21765	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.22438

241.3

[M+Na]+

633.20632

244.5

[M-H]-

609.20982

248.6

[M+NH4]+

628.25092

241.3

[M+K]+

649.18026

239.6

[M+H-H2O]+

593.21436

231.5

[M+HCOO]-

655.21530

242.8

[M+CH3COO]-

669.23095

258.2

[M+Na-2H]-

631.19177

242.3

[M]+

610.21655

245.7

[M]-

610.21765

245.7

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

263842-57-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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