PubChemLite - Chembl65696 (C29H33N2O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC=CC(=C2)/C=C/C(=O)NC3=CC=C(C=C3)C[N+]4(CCCCC4)C

InChI

InChI=1S/C29H32N2O/c1-23-9-14-26(15-10-23)27-8-6-7-24(21-27)13-18-29(32)30-28-16-11-25(12-17-28)22-31(2)19-4-3-5-20-31/h6-18,21H,3-5,19-20,22H2,1-2H3/p+1/b18-13+

InChIKey

FQEOINRBSWIECI-QGOAFFKASA-O

Compound name

(E)-3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide

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]+	426.26656	211.9
[M+Na]+	448.24850	213.8
[M-H]-	424.25200	221.2
[M+NH4]+	443.29310	220.5
[M+K]+	464.22244	200.3
[M+H-H2O]+	408.25654	201.6
[M+HCOO]-	470.25748	227.6
[M+CH3COO]-	484.27313	223.1
[M+Na-2H]-	446.23395	213.5
[M]+	425.25873	204.9
[M]-	425.25983	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.26656

211.9

[M+Na]+

448.24850

213.8

[M-H]-

424.25200

221.2

[M+NH4]+

443.29310

220.5

[M+K]+

464.22244

200.3

[M+H-H2O]+

408.25654

201.6

[M+HCOO]-

470.25748

227.6

[M+CH3COO]-

484.27313

223.1

[M+Na-2H]-

446.23395

213.5

[M]+

425.25873

204.9

[M]-

425.25983

204.9

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

Chembl65696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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