PubChemLite - 3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-phenyl-6-(2-phenylethyl)-5,6-dihydro-2h-pyran-2-one (C30H33NO3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C30H33NO3S/c1-20-17-26(23(18-24(20)31)29(2,3)4)35-27-25(32)19-30(34-28(27)33,22-13-9-6-10-14-22)16-15-21-11-7-5-8-12-21/h5-14,17-18,32H,15-16,19,31H2,1-4H3

InChIKey

OYTHOVSVADMSNL-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-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]+	488.22538	222.1
[M+Na]+	510.20732	227.8
[M-H]-	486.21082	233.0
[M+NH4]+	505.25192	229.3
[M+K]+	526.18126	221.9
[M+H-H2O]+	470.21536	211.7
[M+HCOO]-	532.21630	233.0
[M+CH3COO]-	546.23195	239.9
[M+Na-2H]-	508.19277	220.9
[M]+	487.21755	223.5
[M]-	487.21865	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.22538

222.1

[M+Na]+

510.20732

227.8

[M-H]-

486.21082

233.0

[M+NH4]+

505.25192

229.3

[M+K]+

526.18126

221.9

[M+H-H2O]+

470.21536

211.7

[M+HCOO]-

532.21630

233.0

[M+CH3COO]-

546.23195

239.9

[M+Na-2H]-

508.19277

220.9

[M]+

487.21755

223.5

[M]-

487.21865

223.5

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-methylphenylthio]-4-hydroxy-6-phenyl-6-(2-phenylethyl)-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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