PubChemLite - Amg-548 (C29H27N5O)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C(=C(N=C1NC[C@H](CC2=CC=CC=C2)N)C3=CC=NC=C3)C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)/t25-/m0/s1

InChIKey

RQVKVJIRFKVPBF-VWLOTQADSA-N

Compound name

2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-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]+	462.22884	215.9
[M+Na]+	484.21078	221.8
[M-H]-	460.21428	224.3
[M+NH4]+	479.25538	219.0
[M+K]+	500.18472	212.4
[M+H-H2O]+	444.21882	201.2
[M+HCOO]-	506.21976	233.1
[M+CH3COO]-	520.23541	222.1
[M+Na-2H]-	482.19623	219.7
[M]+	461.22101	214.1
[M]-	461.22211	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.22884

215.9

[M+Na]+

484.21078

221.8

[M-H]-

460.21428

224.3

[M+NH4]+

479.25538

219.0

[M+K]+

500.18472

212.4

[M+H-H2O]+

444.21882

201.2

[M+HCOO]-

506.21976

233.1

[M+CH3COO]-

520.23541

222.1

[M+Na-2H]-

482.19623

219.7

[M]+

461.22101

214.1

[M]-

461.22211

214.1

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

Amg-548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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