PubChemLite - 197915-31-4 (C30H33NO3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C4=CC=CC=C4)O

InChI

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

InChIKey

OLYLQEBDRZPYQC-UHFFFAOYSA-N

Compound name

2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-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.

197915-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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