PubChemLite - N-(5-(tert-butyl)-4-{4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-2-oxo(5,6-dihydro-2h-pyran-3-ylthio)}-2-methylphenyl)benzamide (C34H39NO5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C34H39NO5S/c1-21(2)34(17-16-23-12-14-25(36)15-13-23)20-28(37)30(32(39)40-34)41-29-18-22(3)27(19-26(29)33(4,5)6)35-31(38)24-10-8-7-9-11-24/h7-15,18-19,21,36-37H,16-17,20H2,1-6H3,(H,35,38)

InChIKey

CEXPVHNYMJZRIA-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]benzamide

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]+	574.26218	240.9
[M+Na]+	596.24412	243.8
[M-H]-	572.24762	250.4
[M+NH4]+	591.28872	243.7
[M+K]+	612.21806	239.7
[M+H-H2O]+	556.25216	230.6
[M+HCOO]-	618.25310	247.9
[M+CH3COO]-	632.26875	256.2
[M+Na-2H]-	594.22957	237.1
[M]+	573.25435	244.2
[M]-	573.25545	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.26218

240.9

[M+Na]+

596.24412

243.8

[M-H]-

572.24762

250.4

[M+NH4]+

591.28872

243.7

[M+K]+

612.21806

239.7

[M+H-H2O]+

556.25216

230.6

[M+HCOO]-

618.25310

247.9

[M+CH3COO]-

632.26875

256.2

[M+Na-2H]-

594.22957

237.1

[M]+

573.25435

244.2

[M]-

573.25545

244.2

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

N-(5-(tert-butyl)-4-{4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-2-oxo(5,6-dihydro-2h-pyran-3-ylthio)}-2-methylphenyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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