PubChemLite - 142859-67-4 (C41H61N5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)NCC(C)C2=NN3C(=N2)C(=C(N3)CC)OC4=CC=C(C=C4)C

InChI

InChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33,44H,5-20,23,30-31H2,1-4H3,(H,42,47)

InChIKey

VYQRWZFWPDWBTN-UHFFFAOYSA-N

Compound name

N-[2-[6-ethyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-2-octadecoxybenzamide

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]+	672.48468	273.8
[M+Na]+	694.46662	272.8
[M-H]-	670.47012	276.2
[M+NH4]+	689.51122	271.3
[M+K]+	710.44056	264.2
[M+H-H2O]+	654.47466	259.7
[M+HCOO]-	716.47560	285.5
[M+CH3COO]-	730.49125	277.1
[M+Na-2H]-	692.45207	263.9
[M]+	671.47685	284.0
[M]-	671.47795	284.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.48468

273.8

[M+Na]+

694.46662

272.8

[M-H]-

670.47012

276.2

[M+NH4]+

689.51122

271.3

[M+K]+

710.44056

264.2

[M+H-H2O]+

654.47466

259.7

[M+HCOO]-

716.47560

285.5

[M+CH3COO]-

730.49125

277.1

[M+Na-2H]-

692.45207

263.9

[M]+

671.47685

284.0

[M]-

671.47795

284.0

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

142859-67-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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