53026-67-8 (C23H46O14)

Structural Information

Molecular Formula

SMILES

COC1[C@@H]([C@H]([C@@H]([C@H](O1)COCCOCCO)OCCOCCO)OCCOCCO)OCCOCCO

InChI

InChI=1S/C23H46O14/c1-28-23-22(36-17-14-32-9-5-27)21(35-16-13-31-8-4-26)20(34-15-12-30-7-3-25)19(37-23)18-33-11-10-29-6-2-24/h19-27H,2-18H2,1H3/t19-,20-,21+,22-,23?/m1/s1

InChIKey

AOTQEWQIODBEAU-HZQGQDIUSA-N

Compound name

2-[2-[[(2R,3R,4S,5R)-3,4,5-tris[2-(2-hydroxyethoxy)ethoxy]-6-methoxyoxan-2-yl]methoxy]ethoxy]ethanol

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]+	547.296036	238.0
[M+Na]+	569.277978	236.9
[M-H]-	545.281484	231.4
[M+NH4]+	564.322583	236.4
[M+K]+	585.251918	230.7
[M+H-H2O]+	529.286020	238.3
[M+HCOO]-	591.286961	255.3
[M+CH3COO]-	605.302611	239.4
[M+Na-2H]-	567.263426	219.7
[M]+	546.28821142	236.4
[M]-	546.28930858	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.296036

238.0

[M+Na]+

569.277978

236.9

[M-H]-

545.281484

231.4

[M+NH4]+

564.322583

236.4

[M+K]+

585.251918

230.7

[M+H-H2O]+

529.286020

238.3

[M+HCOO]-

591.286961

255.3

[M+CH3COO]-

605.302611

239.4

[M+Na-2H]-

567.263426

219.7

[M]+

546.28821142

236.4

[M]-

546.28930858

236.4

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

53026-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe