PubChemLite - Sbe13 (C24H27ClN2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCC2=CC(=C(C=C2)OCC3=CN=C(C=C3)Cl)OC)OC

InChI

InChI=1S/C24H27ClN2O4/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3

InChIKey

XNPRQBVQOJZMMA-UHFFFAOYSA-N

Compound name

N-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

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]+	443.17320	207.0
[M+Na]+	465.15514	214.1
[M-H]-	441.15864	215.0
[M+NH4]+	460.19974	215.3
[M+K]+	481.12908	208.5
[M+H-H2O]+	425.16318	195.7
[M+HCOO]-	487.16412	224.8
[M+CH3COO]-	501.17977	232.7
[M+Na-2H]-	463.14059	208.5
[M]+	442.16537	216.3
[M]-	442.16647	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17320

207.0

[M+Na]+

465.15514

214.1

[M-H]-

441.15864

215.0

[M+NH4]+

460.19974

215.3

[M+K]+

481.12908

208.5

[M+H-H2O]+

425.16318

195.7

[M+HCOO]-

487.16412

224.8

[M+CH3COO]-

501.17977

232.7

[M+Na-2H]-

463.14059

208.5

[M]+

442.16537

216.3

[M]-

442.16647

216.3

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

Sbe13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe