PubChemLite - (tert-butoxy)-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)carboxamide (C32H43NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H43NO6S/c1-19(2)32(15-14-21-10-12-22(34)13-11-21)18-25(35)27(28(36)38-32)40-26-16-20(3)24(17-23(26)30(4,5)6)33-29(37)39-31(7,8)9/h10-13,16-17,19,34-35H,14-15,18H2,1-9H3,(H,33,37)

InChIKey

NUPBWPYNULOQEN-UHFFFAOYSA-N

Compound name

tert-butyl 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]carbamate

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]+	570.28838	237.3
[M+Na]+	592.27032	239.7
[M-H]-	568.27382	243.8
[M+NH4]+	587.31492	241.1
[M+K]+	608.24426	237.8
[M+H-H2O]+	552.27836	229.2
[M+HCOO]-	614.27930	242.4
[M+CH3COO]-	628.29495	255.7
[M+Na-2H]-	590.25577	234.6
[M]+	569.28055	243.5
[M]-	569.28165	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.28838

237.3

[M+Na]+

592.27032

239.7

[M-H]-

568.27382

243.8

[M+NH4]+

587.31492

241.1

[M+K]+

608.24426

237.8

[M+H-H2O]+

552.27836

229.2

[M+HCOO]-

614.27930

242.4

[M+CH3COO]-

628.29495

255.7

[M+Na-2H]-

590.25577

234.6

[M]+

569.28055

243.5

[M]-

569.28165

243.5

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

(tert-butoxy)-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)carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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