PubChemLite - Dtxsid40887776 (C36H53N3O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC=C(C=C2)N3C(=O)CC(=N3)OCC

InChI

InChI=1S/C36H53N3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-29-21-19-22-32(27-29)43-33(5-2)36(41)37-30-23-25-31(26-24-30)39-35(40)28-34(38-39)42-6-3/h19,21-27,33H,4-18,20,28H2,1-3H3,(H,37,41)

InChIKey

DYWWLRFNCPQXMM-UHFFFAOYSA-N

Compound name

N-[4-(3-ethoxy-5-oxo-4H-pyrazol-1-yl)phenyl]-2-(3-pentadecylphenoxy)butanamide

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]+	592.41088	255.1
[M+Na]+	614.39282	253.7
[M-H]-	590.39632	259.3
[M+NH4]+	609.43742	256.2
[M+K]+	630.36676	247.3
[M+H-H2O]+	574.40086	241.6
[M+HCOO]-	636.40180	269.8
[M+CH3COO]-	650.41745	264.0
[M+Na-2H]-	612.37827	246.4
[M]+	591.40305	262.7
[M]-	591.40415	262.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.41088

255.1

[M+Na]+

614.39282

253.7

[M-H]-

590.39632

259.3

[M+NH4]+

609.43742

256.2

[M+K]+

630.36676

247.3

[M+H-H2O]+

574.40086

241.6

[M+HCOO]-

636.40180

269.8

[M+CH3COO]-

650.41745

264.0

[M+Na-2H]-

612.37827

246.4

[M]+

591.40305

262.7

[M]-

591.40415

262.7

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

Dtxsid40887776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe