PubChemLite - 102207-32-9 (C24H38N2O3)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCCCC1)CCOCCOC(=O)C(C2=CC=CC=C2)[N+]3(CCC=CC3)C

InChI

InChI=1S/C24H38N2O3/c1-25(14-8-4-9-15-25)18-19-28-20-21-29-24(27)23(22-12-6-3-7-13-22)26(2)16-10-5-11-17-26/h3,5-7,10,12-13,23H,4,8-9,11,14-21H2,1-2H3/q+2

InChIKey

ZLWAVBLGISBVOX-UHFFFAOYSA-N

Compound name

2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)-2-phenylacetate

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]+	403.29552	205.5
[M+Na]+	425.27746	204.3
[M-H]-	401.28096	209.6
[M+NH4]+	420.32206	215.3
[M+K]+	441.25140	190.0
[M+H-H2O]+	385.28550	199.0
[M+HCOO]-	447.28644	215.2
[M+CH3COO]-	461.30209	207.1
[M+Na-2H]-	423.26291	209.4
[M]+	402.28769	198.3
[M]-	402.28879	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.29552

205.5

[M+Na]+

425.27746

204.3

[M-H]-

401.28096

209.6

[M+NH4]+

420.32206

215.3

[M+K]+

441.25140

190.0

[M+H-H2O]+

385.28550

199.0

[M+HCOO]-

447.28644

215.2

[M+CH3COO]-

461.30209

207.1

[M+Na-2H]-

423.26291

209.4

[M]+

402.28769

198.3

[M]-

402.28879

198.3

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

102207-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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