PubChemLite - 81859-24-7 (C25H50NO16)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CC(COCCOC1C(C(C(OC1O)COCO)OC2C(C(C(C(O2)CO)OCCO)OCCO)O)O)O

InChI

InChI=1S/C25H50NO16/c1-26(2,3)10-15(31)12-35-8-9-39-23-18(32)20(17(13-36-14-30)40-24(23)34)42-25-19(33)22(38-7-5-28)21(37-6-4-27)16(11-29)41-25/h15-25,27-34H,4-14H2,1-3H3/q+1

InChIKey

PTMZSOJKPDVBBM-UHFFFAOYSA-N

Compound name

[3-[2-[2,4-dihydroxy-5-[3-hydroxy-4,5-bis(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethoxymethyl)oxan-3-yl]oxyethoxy]-2-hydroxypropyl]-trimethylazanium

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]+	621.32028	237.9
[M+Na]+	643.30222	239.6
[M-H]-	619.30572	230.9
[M+NH4]+	638.34682	238.1
[M+K]+	659.27616	235.6
[M+H-H2O]+	603.31026	228.9
[M+HCOO]-	665.31120	240.0
[M+CH3COO]-	679.32685	249.4
[M+Na-2H]-	641.28767	263.1
[M]+	620.31245	247.3
[M]-	620.31355	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.32028

237.9

[M+Na]+

643.30222

239.6

[M-H]-

619.30572

230.9

[M+NH4]+

638.34682

238.1

[M+K]+

659.27616

235.6

[M+H-H2O]+

603.31026

228.9

[M+HCOO]-

665.31120

240.0

[M+CH3COO]-

679.32685

249.4

[M+Na-2H]-

641.28767

263.1

[M]+

620.31245

247.3

[M]-

620.31355

247.3

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

81859-24-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe