PubChemLite - N,n-dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propanoyl)-[(3-thiazol-2-ylphenyl)methyl]amino]benzamide (C26H23N5O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=CC=C2)C3=NC=CS3)C(=O)CC(=O)C4=NC=CC=N4

InChI

InChI=1S/C26H23N5O3S/c1-30(2)26(34)20-8-4-9-21(15-20)31(23(33)16-22(32)24-27-10-5-11-28-24)17-18-6-3-7-19(14-18)25-29-12-13-35-25/h3-15H,16-17H2,1-2H3

InChIKey

LUGKLVYBSFZFLN-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(1,3-thiazol-2-yl)phenyl]methyl]amino]benzamide

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]+	486.15944	214.7
[M+Na]+	508.14138	218.4
[M-H]-	484.14488	226.1
[M+NH4]+	503.18598	219.5
[M+K]+	524.11532	214.3
[M+H-H2O]+	468.14942	202.5
[M+HCOO]-	530.15036	230.6
[M+CH3COO]-	544.16601	244.2
[M+Na-2H]-	506.12683	213.1
[M]+	485.15161	219.2
[M]-	485.15271	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15944

214.7

[M+Na]+

508.14138

218.4

[M-H]-

484.14488

226.1

[M+NH4]+

503.18598

219.5

[M+K]+

524.11532

214.3

[M+H-H2O]+

468.14942

202.5

[M+HCOO]-

530.15036

230.6

[M+CH3COO]-

544.16601

244.2

[M+Na-2H]-

506.12683

213.1

[M]+

485.15161

219.2

[M]-

485.15271

219.2

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

N,n-dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propanoyl)-[(3-thiazol-2-ylphenyl)methyl]amino]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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