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)acetamide (C29H37NO5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=O)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C29H37NO5S/c1-17(2)29(13-12-20-8-10-21(32)11-9-20)16-24(33)26(27(34)35-29)36-25-14-18(3)23(30-19(4)31)15-22(25)28(5,6)7/h8-11,14-15,17,32-33H,12-13,16H2,1-7H3,(H,30,31)

InChIKey

CRGKSDXRSQFWPX-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]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]+	512.24654	224.0
[M+Na]+	534.22848	227.9
[M-H]-	510.23198	230.9
[M+NH4]+	529.27308	230.1
[M+K]+	550.20242	224.5
[M+H-H2O]+	494.23652	215.8
[M+HCOO]-	556.23746	231.4
[M+CH3COO]-	570.25311	245.7
[M+Na-2H]-	532.21393	220.2
[M]+	511.23871	228.4
[M]-	511.23981	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.24654

224.0

[M+Na]+

534.22848

227.9

[M-H]-

510.23198

230.9

[M+NH4]+

529.27308

230.1

[M+K]+

550.20242

224.5

[M+H-H2O]+

494.23652

215.8

[M+HCOO]-

556.23746

231.4

[M+CH3COO]-

570.25311

245.7

[M+Na-2H]-

532.21393

220.2

[M]+

511.23871

228.4

[M]-

511.23981

228.4

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)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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