PubChemLite - (methyl-{3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-benzoyl}-amino)-acetic acid (C28H24N4O5)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)O)C(=O)C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4

InChI

InChI=1S/C28H24N4O5/c1-31(18-26(35)36)28(37)22-8-4-9-23(15-22)32(25(34)16-24(33)27-29-12-5-13-30-27)17-19-10-11-20-6-2-3-7-21(20)14-19/h2-15H,16-18H2,1H3,(H,35,36)

InChIKey

KKOVJJYUHOYSGM-UHFFFAOYSA-N

Compound name

2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid

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]+	497.18196	215.6
[M+Na]+	519.16390	216.8
[M-H]-	495.16740	223.5
[M+NH4]+	514.20850	218.4
[M+K]+	535.13784	214.4
[M+H-H2O]+	479.17194	202.6
[M+HCOO]-	541.17288	232.2
[M+CH3COO]-	555.18853	248.6
[M+Na-2H]-	517.14935	216.7
[M]+	496.17413	217.8
[M]-	496.17523	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18196

215.6

[M+Na]+

519.16390

216.8

[M-H]-

495.16740

223.5

[M+NH4]+

514.20850

218.4

[M+K]+

535.13784

214.4

[M+H-H2O]+

479.17194

202.6

[M+HCOO]-

541.17288

232.2

[M+CH3COO]-

555.18853

248.6

[M+Na-2H]-

517.14935

216.7

[M]+

496.17413

217.8

[M]-

496.17523

217.8

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

(methyl-{3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-benzoyl}-amino)-acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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