2'-deamino-2'-hydroxyparomamine (C12H24N2O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N

InChI

InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1

InChIKey

KXYGCYIEINSYLN-JCLMPDJQSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	325.160536	174.5
[M+Na]+	347.142478	177.7
[M-H]-	323.145984	172.8
[M+NH4]+	342.187083	182.5
[M+K]+	363.116418	176.5
[M+H-H2O]+	307.150520	167.9
[M+HCOO]-	369.151461	182.6
[M+CH3COO]-	383.167111	205.1
[M+Na-2H]-	345.127926	169.8
[M]+	324.15271142	166.0
[M]-	324.15380858	166.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.160536

174.5

[M+Na]+

347.142478

177.7

[M-H]-

323.145984

172.8

[M+NH4]+

342.187083

182.5

[M+K]+

363.116418

176.5

[M+H-H2O]+

307.150520

167.9

[M+HCOO]-

369.151461

182.6

[M+CH3COO]-

383.167111

205.1

[M+Na-2H]-

345.127926

169.8

[M]+

324.15271142

166.0

[M]-

324.15380858

166.0

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

2'-deamino-2'-hydroxyparomamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe