PubChemLite - Chembl108647 (C28H28N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(=O)CSC2=NC(=C(C(=O)N2)C(C)C)CC3=CC=CC4=CC=CC=C43)C

InChI

InChI=1S/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)

InChIKey

XZWAFKYGFDWKDP-UHFFFAOYSA-N

Compound name

2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-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]+	457.19444	212.6
[M+Na]+	479.17638	220.1
[M-H]-	455.17988	218.9
[M+NH4]+	474.22098	219.2
[M+K]+	495.15032	211.4
[M+H-H2O]+	439.18442	201.6
[M+HCOO]-	501.18536	222.5
[M+CH3COO]-	515.20101	219.7
[M+Na-2H]-	477.16183	210.0
[M]+	456.18661	216.2
[M]-	456.18771	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19444

212.6

[M+Na]+

479.17638

220.1

[M-H]-

455.17988

218.9

[M+NH4]+

474.22098

219.2

[M+K]+

495.15032

211.4

[M+H-H2O]+

439.18442

201.6

[M+HCOO]-

501.18536

222.5

[M+CH3COO]-

515.20101

219.7

[M+Na-2H]-

477.16183

210.0

[M]+

456.18661

216.2

[M]-

456.18771

216.2

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

Chembl108647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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