PubChemLite - 477734-57-9 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C(=O)N4CCOCC4

InChI

InChI=1S/C23H27N5O3/c1-16-5-8-26(9-6-16)21-19(23(30)28-7-3-4-17(2)20(28)25-21)14-18(15-24)22(29)27-10-12-31-13-11-27/h3-4,7,14,16H,5-6,8-13H2,1-2H3/b18-14+

InChIKey

OJLLCUYOJFFZSS-NBVRZTHBSA-N

Compound name

(E)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

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]+	422.21868	199.3
[M+Na]+	444.20062	205.1
[M-H]-	420.20412	200.4
[M+NH4]+	439.24522	201.3
[M+K]+	460.17456	197.5
[M+H-H2O]+	404.20866	179.7
[M+HCOO]-	466.20960	202.8
[M+CH3COO]-	480.22525	203.1
[M+Na-2H]-	442.18607	196.5
[M]+	421.21085	188.7
[M]-	421.21195	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21868

199.3

[M+Na]+

444.20062

205.1

[M-H]-

420.20412

200.4

[M+NH4]+

439.24522

201.3

[M+K]+

460.17456

197.5

[M+H-H2O]+

404.20866

179.7

[M+HCOO]-

466.20960

202.8

[M+CH3COO]-

480.22525

203.1

[M+Na-2H]-

442.18607

196.5

[M]+

421.21085

188.7

[M]-

421.21195

188.7

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

477734-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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