PubChemLite - Ave-0118 (C30H29N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CN=CC=C4

InChI

InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)

InChIKey

CHDSRMIDIQABTP-UHFFFAOYSA-N

Compound name

2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(2-pyridin-3-ylethyl)benzamide

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]+	480.22818	219.2
[M+Na]+	502.21012	221.4
[M-H]-	478.21362	229.0
[M+NH4]+	497.25472	223.1
[M+K]+	518.18406	214.9
[M+H-H2O]+	462.21816	205.6
[M+HCOO]-	524.21910	239.7
[M+CH3COO]-	538.23475	242.6
[M+Na-2H]-	500.19557	220.5
[M]+	479.22035	219.5
[M]-	479.22145	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.22818

219.2

[M+Na]+

502.21012

221.4

[M-H]-

478.21362

229.0

[M+NH4]+

497.25472

223.1

[M+K]+

518.18406

214.9

[M+H-H2O]+

462.21816

205.6

[M+HCOO]-

524.21910

239.7

[M+CH3COO]-

538.23475

242.6

[M+Na-2H]-

500.19557

220.5

[M]+

479.22035

219.5

[M]-

479.22145

219.5

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

Ave-0118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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