PubChemLite - 2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid (C26H20ClN3O5)

Structural Information

Molecular Formula

SMILES

COC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC(=C(C=C4)C(=O)O)Cl

InChI

InChI=1S/C26H20ClN3O5/c1-35-23-10-11-28-25(29-23)22(31)14-24(32)30(19-8-9-20(26(33)34)21(27)13-19)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-13H,14-15H2,1H3,(H,33,34)

InChIKey

QAWUBYGDGCWDCA-UHFFFAOYSA-N

Compound name

2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic 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]+	490.11644	211.6
[M+Na]+	512.09838	217.2
[M-H]-	488.10188	219.1
[M+NH4]+	507.14298	216.3
[M+K]+	528.07232	212.4
[M+H-H2O]+	472.10642	199.8
[M+HCOO]-	534.10736	223.8
[M+CH3COO]-	548.12301	241.0
[M+Na-2H]-	510.08383	212.7
[M]+	489.10861	217.5
[M]-	489.10971	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11644

211.6

[M+Na]+

512.09838

217.2

[M-H]-

488.10188

219.1

[M+NH4]+

507.14298

216.3

[M+K]+

528.07232

212.4

[M+H-H2O]+

472.10642

199.8

[M+HCOO]-

534.10736

223.8

[M+CH3COO]-

548.12301

241.0

[M+Na-2H]-

510.08383

212.7

[M]+

489.10861

217.5

[M]-

489.10971

217.5

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

2-chloro-4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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