PubChemLite - Schembl5880994 (C30H39NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCCC4)O

InChI

InChI=1S/C30H39NO4S/c1-19-16-26(23(17-24(19)31)29(2,3)4)36-27-25(33)18-30(35-28(27)34,21-8-6-5-7-9-21)15-14-20-10-12-22(32)13-11-20/h10-13,16-17,21,32-33H,5-9,14-15,18,31H2,1-4H3

InChIKey

TUKGLCWGRIJKQM-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclohexyl-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]+	510.26726	225.7
[M+Na]+	532.24920	228.4
[M-H]-	508.25270	234.2
[M+NH4]+	527.29380	231.2
[M+K]+	548.22314	223.3
[M+H-H2O]+	492.25724	216.2
[M+HCOO]-	554.25818	231.0
[M+CH3COO]-	568.27383	242.8
[M+Na-2H]-	530.23465	221.7
[M]+	509.25943	223.3
[M]-	509.26053	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.26726

225.7

[M+Na]+

532.24920

228.4

[M-H]-

508.25270

234.2

[M+NH4]+

527.29380

231.2

[M+K]+

548.22314

223.3

[M+H-H2O]+

492.25724

216.2

[M+HCOO]-

554.25818

231.0

[M+CH3COO]-

568.27383

242.8

[M+Na-2H]-

530.23465

221.7

[M]+

509.25943

223.3

[M]-

509.26053

223.3

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

Schembl5880994

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe