PubChemLite - Schembl7999278 (C36H44N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCNCC5)O

InChI

InChI=1S/C36H44N2O4S/c1-26-10-15-30(35(2,3)4)32(24-26)43-33-31(39)25-36(42-34(33)40,17-16-27-8-6-5-7-9-27)28-11-13-29(14-12-28)41-23-22-38-20-18-37-19-21-38/h5-15,24,37,39H,16-23,25H2,1-4H3

InChIKey

JNOXWMVFARQNBU-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-[4-(2-piperazin-1-ylethoxy)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]+	601.30948	248.8
[M+Na]+	623.29142	250.0
[M-H]-	599.29492	257.0
[M+NH4]+	618.33602	247.2
[M+K]+	639.26536	243.4
[M+H-H2O]+	583.29946	235.2
[M+HCOO]-	645.30040	250.5
[M+CH3COO]-	659.31605	250.9
[M+Na-2H]-	621.27687	244.8
[M]+	600.30165	247.0
[M]-	600.30275	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.30948

248.8

[M+Na]+

623.29142

250.0

[M-H]-

599.29492

257.0

[M+NH4]+

618.33602

247.2

[M+K]+

639.26536

243.4

[M+H-H2O]+

583.29946

235.2

[M+HCOO]-

645.30040

250.5

[M+CH3COO]-

659.31605

250.9

[M+Na-2H]-

621.27687

244.8

[M]+

600.30165

247.0

[M]-

600.30275

247.0

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

Schembl7999278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe