N,n'-ethylenebis-d-gluconamide (C14H28N2O12)

Structural Information

Molecular Formula

SMILES

C(CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI

InChI=1S/C14H28N2O12/c17-3-5(19)7(21)9(23)11(25)13(27)15-1-2-16-14(28)12(26)10(24)8(22)6(20)4-18/h5-12,17-26H,1-4H2,(H,15,27)(H,16,28)/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

InChIKey

UYCIRQBRYNXQBW-TWOHWVPZSA-N

Compound name

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]hexanamide

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]+	417.171476	199.7
[M+Na]+	439.153418	199.4
[M-H]-	415.156924	206.1
[M+NH4]+	434.198023	194.8
[M+K]+	455.127358	194.9
[M+H-H2O]+	399.161460	193.5
[M+HCOO]-	461.162401	174.4
[M+CH3COO]-	475.178051	216.0
[M+Na-2H]-	437.138866	215.4
[M]+	416.16365142	185.9
[M]-	416.16474858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.171476

199.7

[M+Na]+

439.153418

199.4

[M-H]-

415.156924

206.1

[M+NH4]+

434.198023

194.8

[M+K]+

455.127358

194.9

[M+H-H2O]+

399.161460

193.5

[M+HCOO]-

461.162401

174.4

[M+CH3COO]-

475.178051

216.0

[M+Na-2H]-

437.138866

215.4

[M]+

416.16365142

185.9

[M]-

416.16474858

185.9

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

N,n'-ethylenebis-d-gluconamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe