PubChemLite - Chembl108396 (C27H26N2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)OC)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C27H26N2O3S/c1-17(2)25-23(15-20-9-6-8-18-7-4-5-10-22(18)20)28-27(29-26(25)31)33-16-24(30)19-11-13-21(32-3)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)

InChIKey

LXZXXMLKRZNKEG-UHFFFAOYSA-N

Compound name

2-[2-(4-methoxyphenyl)-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]+	459.17368	211.4
[M+Na]+	481.15562	218.2
[M-H]-	457.15912	217.6
[M+NH4]+	476.20022	217.5
[M+K]+	497.12956	210.4
[M+H-H2O]+	441.16366	200.3
[M+HCOO]-	503.16460	221.9
[M+CH3COO]-	517.18025	218.4
[M+Na-2H]-	479.14107	210.3
[M]+	458.16585	215.6
[M]-	458.16695	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17368

211.4

[M+Na]+

481.15562

218.2

[M-H]-

457.15912

217.6

[M+NH4]+

476.20022

217.5

[M+K]+

497.12956

210.4

[M+H-H2O]+

441.16366

200.3

[M+HCOO]-

503.16460

221.9

[M+CH3COO]-

517.18025

218.4

[M+Na-2H]-

479.14107

210.3

[M]+

458.16585

215.6

[M]-

458.16695

215.6

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

Chembl108396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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