PubChemLite - 263842-61-1 (C26H33NO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C)C(C)(C)C)SC2=C(CC(OC2=O)(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C26H33NO6S2/c1-16-13-22(19(25(2,3)4)14-20(16)27-35(6,31)32)34-23-21(29)15-26(5,33-24(23)30)12-11-17-7-9-18(28)10-8-17/h7-10,13-14,27-29H,11-12,15H2,1-6H3

InChIKey

KORFRYWXBPXYEX-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]methanesulfonamide

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]+	520.18218	218.9
[M+Na]+	542.16412	223.8
[M-H]-	518.16762	225.1
[M+NH4]+	537.20872	224.6
[M+K]+	558.13806	219.0
[M+H-H2O]+	502.17216	211.2
[M+HCOO]-	564.17310	223.0
[M+CH3COO]-	578.18875	241.6
[M+Na-2H]-	540.14957	220.5
[M]+	519.17435	224.2
[M]-	519.17545	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.18218

218.9

[M+Na]+

542.16412

223.8

[M-H]-

518.16762

225.1

[M+NH4]+

537.20872

224.6

[M+K]+

558.13806

219.0

[M+H-H2O]+

502.17216

211.2

[M+HCOO]-

564.17310

223.0

[M+CH3COO]-

578.18875

241.6

[M+Na-2H]-

540.14957

220.5

[M]+

519.17435

224.2

[M]-

519.17545

224.2

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

263842-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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