PubChemLite - N-[3-(ethyl-methyl-sulfamoyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide (C27H26N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26N4O4S/c1-3-30(2)36(34,35)24-11-6-10-23(17-24)31(26(33)18-25(32)27-28-14-7-15-29-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,3,18-19H2,1-2H3

InChIKey

JSPDHFMSRYLOBE-UHFFFAOYSA-N

Compound name

N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

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]+	503.17476	218.4
[M+Na]+	525.15670	221.8
[M-H]-	501.16020	227.6
[M+NH4]+	520.20130	222.8
[M+K]+	541.13064	217.8
[M+H-H2O]+	485.16474	206.2
[M+HCOO]-	547.16568	232.2
[M+CH3COO]-	561.18133	248.2
[M+Na-2H]-	523.14215	222.1
[M]+	502.16693	223.6
[M]-	502.16803	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17476

218.4

[M+Na]+

525.15670

221.8

[M-H]-

501.16020

227.6

[M+NH4]+

520.20130

222.8

[M+K]+

541.13064

217.8

[M+H-H2O]+

485.16474

206.2

[M+HCOO]-

547.16568

232.2

[M+CH3COO]-

561.18133

248.2

[M+Na-2H]-

523.14215

222.1

[M]+

502.16693

223.6

[M]-

502.16803

223.6

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

N-[3-(ethyl-methyl-sulfamoyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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