2'-deamino-2'-hydroxy-6'-dehydroparomamine (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]+	323.144876	172.9
[M+Na]+	345.126818	176.8
[M-H]-	321.130324	172.5
[M+NH4]+	340.171423	181.5
[M+K]+	361.100758	175.7
[M+H-H2O]+	305.134860	166.3
[M+HCOO]-	367.135801	182.7
[M+CH3COO]-	381.151451	206.1
[M+Na-2H]-	343.112266	168.7
[M]+	322.13705142	165.3
[M]-	322.13814858	165.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.144876

172.9

[M+Na]+

345.126818

176.8

[M-H]-

321.130324

172.5

[M+NH4]+

340.171423

181.5

[M+K]+

361.100758

175.7

[M+H-H2O]+

305.134860

166.3

[M+HCOO]-

367.135801

182.7

[M+CH3COO]-

381.151451

206.1

[M+Na-2H]-

343.112266

168.7

[M]+

322.13705142

165.3

[M]-

322.13814858

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe