PubChemLite - Chembl108360 (C27H26N2O2S)

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

InChI

InChI=1S/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)

InChIKey

XYZGHMJTLGFEIL-UHFFFAOYSA-N

Compound name

2-[2-(4-methylphenyl)-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]+	443.17878	208.1
[M+Na]+	465.16072	215.3
[M-H]-	441.16422	214.3
[M+NH4]+	460.20532	215.1
[M+K]+	481.13466	206.6
[M+H-H2O]+	425.16876	197.2
[M+HCOO]-	487.16970	218.5
[M+CH3COO]-	501.18535	215.4
[M+Na-2H]-	463.14617	206.8
[M]+	442.17095	211.0
[M]-	442.17205	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17878

208.1

[M+Na]+

465.16072

215.3

[M-H]-

441.16422

214.3

[M+NH4]+

460.20532

215.1

[M+K]+

481.13466

206.6

[M+H-H2O]+

425.16876

197.2

[M+HCOO]-

487.16970

218.5

[M+CH3COO]-

501.18535

215.4

[M+Na-2H]-

463.14617

206.8

[M]+

442.17095

211.0

[M]-

442.17205

211.0

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

Chembl108360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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