PubChemLite - 263842-64-4 (C33H38N2O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H38N2O7S2/c1-20-17-29(43-30-28(38)19-33(6,42-31(30)39)16-15-22-7-11-24(37)12-8-22)26(32(3,4)5)18-27(20)35-44(40,41)25-13-9-23(10-14-25)34-21(2)36/h7-14,17-18,35,37-38H,15-16,19H2,1-6H3,(H,34,36)

InChIKey

BBHSHMYWLLAEAQ-UHFFFAOYSA-N

Compound name

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

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]+	639.21932	247.2
[M+Na]+	661.20126	249.4
[M-H]-	637.20476	255.3
[M+NH4]+	656.24586	246.9
[M+K]+	677.17520	245.2
[M+H-H2O]+	621.20930	237.4
[M+HCOO]-	683.21024	250.5
[M+CH3COO]-	697.22589	266.4
[M+Na-2H]-	659.18671	249.0
[M]+	638.21149	251.9
[M]-	638.21259	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.21932

247.2

[M+Na]+

661.20126

249.4

[M-H]-

637.20476

255.3

[M+NH4]+

656.24586

246.9

[M+K]+

677.17520

245.2

[M+H-H2O]+

621.20930

237.4

[M+HCOO]-

683.21024

250.5

[M+CH3COO]-

697.22589

266.4

[M+Na-2H]-

659.18671

249.0

[M]+

638.21149

251.9

[M]-

638.21259

251.9

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

263842-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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