PubChemLite - 83512-85-0 (C20H37N3O14)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)CO)OC3C(C(C(C(O3)CO)O)O)N)O

InChI

InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)

InChIKey

HGNQXZLWHDQLRE-UHFFFAOYSA-N

Compound name

N-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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]+	544.23482	225.6
[M+Na]+	566.21676	224.0
[M-H]-	542.22026	217.9
[M+NH4]+	561.26136	224.8
[M+K]+	582.19070	227.9
[M+H-H2O]+	526.22480	218.4
[M+HCOO]-	588.22574	226.8
[M+CH3COO]-	602.24139	231.1
[M+Na-2H]-	564.20221	255.3
[M]+	543.22699	228.5
[M]-	543.22809	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.23482

225.6

[M+Na]+

566.21676

224.0

[M-H]-

542.22026

217.9

[M+NH4]+

561.26136

224.8

[M+K]+

582.19070

227.9

[M+H-H2O]+

526.22480

218.4

[M+HCOO]-

588.22574

226.8

[M+CH3COO]-

602.24139

231.1

[M+Na-2H]-

564.20221

255.3

[M]+

543.22699

228.5

[M]-

543.22809

228.5

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

83512-85-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe