PubChemLite - 197915-38-1 (C31H35NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC(=CC=C3)N)C4=CC=CC=C4)O

InChI

InChI=1S/C31H35NO4S/c1-20-15-27(25(30(2,3)4)17-22(20)19-33)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(32)16-21/h5-12,15-17,33-34H,13-14,18-19,32H2,1-4H3

InChIKey

PZWVEWCPYUXDCP-UHFFFAOYSA-N

Compound name

2-[2-(3-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-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]+	518.23598	229.1
[M+Na]+	540.21792	234.2
[M-H]-	516.22142	238.6
[M+NH4]+	535.26252	234.4
[M+K]+	556.19186	228.5
[M+H-H2O]+	500.22596	218.8
[M+HCOO]-	562.22690	238.2
[M+CH3COO]-	576.24255	244.4
[M+Na-2H]-	538.20337	226.9
[M]+	517.22815	230.9
[M]-	517.22925	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.23598

229.1

[M+Na]+

540.21792

234.2

[M-H]-

516.22142

238.6

[M+NH4]+

535.26252

234.4

[M+K]+

556.19186

228.5

[M+H-H2O]+

500.22596

218.8

[M+HCOO]-

562.22690

238.2

[M+CH3COO]-

576.24255

244.4

[M+Na-2H]-

538.20337

226.9

[M]+

517.22815

230.9

[M]-

517.22925

230.9

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

197915-38-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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