PubChemLite - 35096-61-8 (C26H50N2O4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCCC1)CC2COC(O2)CCCCCCCCC3OCC(O3)C[N+]4(CCCC4)C

InChI

InChI=1S/C26H50N2O4/c1-27(15-9-10-16-27)19-23-21-29-25(31-23)13-7-5-3-4-6-8-14-26-30-22-24(32-26)20-28(2)17-11-12-18-28/h23-26H,3-22H2,1-2H3/q+2

InChIKey

FZOZMSMJBAKKHO-UHFFFAOYSA-N

Compound name

1-methyl-1-[[2-[8-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-dioxolan-2-yl]octyl]-1,3-dioxolan-4-yl]methyl]pyrrolidin-1-ium

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]+	455.38432	212.4
[M+Na]+	477.36626	210.4
[M-H]-	453.36976	221.7
[M+NH4]+	472.41086	222.3
[M+K]+	493.34020	200.9
[M+H-H2O]+	437.37430	211.8
[M+HCOO]-	499.37524	220.0
[M+CH3COO]-	513.39089	216.5
[M+Na-2H]-	475.35171	209.1
[M]+	454.37649	208.9
[M]-	454.37759	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.38432

212.4

[M+Na]+

477.36626

210.4

[M-H]-

453.36976

221.7

[M+NH4]+

472.41086

222.3

[M+K]+

493.34020

200.9

[M+H-H2O]+

437.37430

211.8

[M+HCOO]-

499.37524

220.0

[M+CH3COO]-

513.39089

216.5

[M+Na-2H]-

475.35171

209.1

[M]+

454.37649

208.9

[M]-

454.37759

208.9

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

35096-61-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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