PubChemLite - 881659-98-9 (C33H46N4O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N/N=C/C1=CN(N=C1C2=CC=C(C=C2)C)C3=CC=CC=C3

InChI

InChI=1S/C33H46N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-32(38)35-34-26-30-27-37(31-19-16-15-17-20-31)36-33(30)29-24-22-28(2)23-25-29/h15-17,19-20,22-27H,3-14,18,21H2,1-2H3,(H,35,38)/b34-26+

InChIKey

NGAYWCWCCKRATF-JJNGWGCYSA-N

Compound name

N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide

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]+	515.37448	236.3
[M+Na]+	537.35642	237.0
[M-H]-	513.35992	242.3
[M+NH4]+	532.40102	241.1
[M+K]+	553.33036	228.8
[M+H-H2O]+	497.36446	222.5
[M+HCOO]-	559.36540	256.5
[M+CH3COO]-	573.38105	254.6
[M+Na-2H]-	535.34187	232.4
[M]+	514.36665	241.6
[M]-	514.36775	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.37448

236.3

[M+Na]+

537.35642

237.0

[M-H]-

513.35992

242.3

[M+NH4]+

532.40102

241.1

[M+K]+

553.33036

228.8

[M+H-H2O]+

497.36446

222.5

[M+HCOO]-

559.36540

256.5

[M+CH3COO]-

573.38105

254.6

[M+Na-2H]-

535.34187

232.4

[M]+

514.36665

241.6

[M]-

514.36775

241.6

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

881659-98-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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