PubChemLite - 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]-4-piperidyl]methyl]-6-(3-ethyl-4-methyl-anilino)-1h-pyrimidine-2,4-dione (C28H31ClN6O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)NC2=CC(=O)N(C(=O)N2)CC3CCN(CC3)C(=O)C4=CC=C(O4)CN5C=C(C=N5)Cl)C

InChI

InChI=1S/C28H31ClN6O4/c1-3-20-12-22(5-4-18(20)2)31-25-13-26(36)35(28(38)32-25)15-19-8-10-33(11-9-19)27(37)24-7-6-23(39-24)17-34-16-21(29)14-30-34/h4-7,12-14,16,19,31H,3,8-11,15,17H2,1-2H3,(H,32,38)

InChIKey

UUFQGITVXQKASO-UHFFFAOYSA-N

Compound name

3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

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]+	551.21681	232.5
[M+Na]+	573.19875	239.9
[M-H]-	549.20225	242.5
[M+NH4]+	568.24335	232.0
[M+K]+	589.17269	232.2
[M+H-H2O]+	533.20679	219.3
[M+HCOO]-	595.20773	241.4
[M+CH3COO]-	609.22338	238.1
[M+Na-2H]-	571.18420	225.3
[M]+	550.20898	235.9
[M]-	550.21008	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21681

232.5

[M+Na]+

573.19875

239.9

[M-H]-

549.20225

242.5

[M+NH4]+

568.24335

232.0

[M+K]+

589.17269

232.2

[M+H-H2O]+

533.20679

219.3

[M+HCOO]-

595.20773

241.4

[M+CH3COO]-

609.22338

238.1

[M+Na-2H]-

571.18420

225.3

[M]+

550.20898

235.9

[M]-

550.21008

235.9

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

3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]-4-piperidyl]methyl]-6-(3-ethyl-4-methyl-anilino)-1h-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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