PubChemLite - Pf-06842874 (C21H27N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C2=CC(=NC=C12)N[C@@H]3CCOC[C@H]3O)C4CCCC4)C(=O)C

InChI

InChI=1S/C21H27N3O4/c1-12-15-10-22-19(23-16-7-8-28-11-18(16)26)9-17(15)24(14-5-3-4-6-14)21(27)20(12)13(2)25/h9-10,14,16,18,26H,3-8,11H2,1-2H3,(H,22,23)/t16-,18-/m1/s1

InChIKey

PITORJXKOJWMTN-SJLPKXTDSA-N

Compound name

3-acetyl-1-cyclopentyl-7-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-4-methyl-1,6-naphthyridin-2-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]+	386.20744	193.0
[M+Na]+	408.18938	197.9
[M-H]-	384.19288	199.8
[M+NH4]+	403.23398	202.0
[M+K]+	424.16332	194.0
[M+H-H2O]+	368.19742	183.3
[M+HCOO]-	430.19836	205.5
[M+CH3COO]-	444.21401	200.9
[M+Na-2H]-	406.17483	190.5
[M]+	385.19961	189.6
[M]-	385.20071	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.20744

193.0

[M+Na]+

408.18938

197.9

[M-H]-

384.19288

199.8

[M+NH4]+

403.23398

202.0

[M+K]+

424.16332

194.0

[M+H-H2O]+

368.19742

183.3

[M+HCOO]-

430.19836

205.5

[M+CH3COO]-

444.21401

200.9

[M+Na-2H]-

406.17483

190.5

[M]+

385.19961

189.6

[M]-

385.20071

189.6

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

Pf-06842874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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