PubChemLite - 207736-60-5 (C34H38N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,36-38H,14-15,19H2,1-6H3

InChIKey

KXQFNNMRPFODRN-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]-3-cyanobenzenesulfonamide

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]+	635.22438	264.5
[M+Na]+	657.20632	270.6
[M-H]-	633.20982	271.4
[M+NH4]+	652.25092	264.8
[M+K]+	673.18026	264.4
[M+H-H2O]+	617.21436	249.3
[M+HCOO]-	679.21530	264.1
[M+CH3COO]-	693.23095	267.0
[M+Na-2H]-	655.19177	262.2
[M]+	634.21655	263.5
[M]-	634.21765	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.22438

264.5

[M+Na]+

657.20632

270.6

[M-H]-

633.20982

271.4

[M+NH4]+

652.25092

264.8

[M+K]+

673.18026

264.4

[M+H-H2O]+

617.21436

249.3

[M+HCOO]-

679.21530

264.1

[M+CH3COO]-

693.23095

267.0

[M+Na-2H]-

655.19177

262.2

[M]+

634.21655

263.5

[M]-

634.21765

263.5

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

207736-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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