PubChemLite - 2,2-dimethyl-n-{3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-phenyl}-propionimidic acid methyl ester (C30H30N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=NC1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4)OC

InChI

InChI=1S/C30H30N4O3/c1-30(2,3)29(37-4)33-24-11-7-12-25(18-24)34(27(36)19-26(35)28-31-15-8-16-32-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,19-20H2,1-4H3

InChIKey

UNAFEJWFKNANMB-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethyl-N-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]phenyl]propanimidate

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]+	495.23906	223.1
[M+Na]+	517.22100	225.3
[M-H]-	493.22450	232.0
[M+NH4]+	512.26560	227.4
[M+K]+	533.19494	221.3
[M+H-H2O]+	477.22904	209.6
[M+HCOO]-	539.22998	240.2
[M+CH3COO]-	553.24563	250.1
[M+Na-2H]-	515.20645	225.9
[M]+	494.23123	226.0
[M]-	494.23233	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23906

223.1

[M+Na]+

517.22100

225.3

[M-H]-

493.22450

232.0

[M+NH4]+

512.26560

227.4

[M+K]+

533.19494

221.3

[M+H-H2O]+

477.22904

209.6

[M+HCOO]-

539.22998

240.2

[M+CH3COO]-

553.24563

250.1

[M+Na-2H]-

515.20645

225.9

[M]+

494.23123

226.0

[M]-

494.23233

226.0

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

2,2-dimethyl-n-{3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-phenyl}-propionimidic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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