PubChemLite - 2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+) (C12H22N2O8)

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)C=O)O)O)O)O)O)N

InChI

InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1

InChIKey

NINNJPOSRPHVPI-JCLMPDJQSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde

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]+	323.14488	172.9
[M+Na]+	345.12682	176.8
[M-H]-	321.13032	172.5
[M+NH4]+	340.17142	181.5
[M+K]+	361.10076	175.7
[M+H-H2O]+	305.13486	166.3
[M+HCOO]-	367.13580	182.7
[M+CH3COO]-	381.15145	206.1
[M+Na-2H]-	343.11227	168.7
[M]+	322.13705	165.3
[M]-	322.13815	165.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.14488

172.9

[M+Na]+

345.12682

176.8

[M-H]-

321.13032

172.5

[M+NH4]+

340.17142

181.5

[M+K]+

361.10076

175.7

[M+H-H2O]+

305.13486

166.3

[M+HCOO]-

367.13580

182.7

[M+CH3COO]-

381.15145

206.1

[M+Na-2H]-

343.11227

168.7

[M]+

322.13705

165.3

[M]-

322.13815

165.3

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

2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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