PubChemLite - 3-(4-amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one (C29H37NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCC3=CC=C(C=C3)O)C4CCCC4)O

InChI

InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1

InChIKey

ZEBFKFGJWHOOST-LJAQVGFWSA-N

Compound name

(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one

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]+	496.25160	221.7
[M+Na]+	518.23354	226.0
[M-H]-	494.23704	231.3
[M+NH4]+	513.27814	230.1
[M+K]+	534.20748	220.8
[M+H-H2O]+	478.24158	214.3
[M+HCOO]-	540.24252	229.8
[M+CH3COO]-	554.25817	239.0
[M+Na-2H]-	516.21899	216.8
[M]+	495.24377	221.6
[M]-	495.24487	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25160

221.7

[M+Na]+

518.23354

226.0

[M-H]-

494.23704

231.3

[M+NH4]+

513.27814

230.1

[M+K]+

534.20748

220.8

[M+H-H2O]+

478.24158

214.3

[M+HCOO]-

540.24252

229.8

[M+CH3COO]-

554.25817

239.0

[M+Na-2H]-

516.21899

216.8

[M]+

495.24377

221.6

[M]-

495.24487

221.6

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

3-(4-amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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