PubChemLite - Neamine (C12H26N4O6)

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)CN)O)O)N)O)O)N

InChI

InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

InChIKey

SYJXFKPQNSDJLI-HKEUSBCWSA-N

Compound name

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol

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]+	323.19252	176.8
[M+Na]+	345.17446	179.8
[M-H]-	321.17796	176.8
[M+NH4]+	340.21906	185.2
[M+K]+	361.14840	178.3
[M+H-H2O]+	305.18250	169.4
[M+HCOO]-	367.18344	188.3
[M+CH3COO]-	381.19909	214.8
[M+Na-2H]-	343.15991	171.3
[M]+	322.18469	165.6
[M]-	322.18579	165.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.19252

176.8

[M+Na]+

345.17446

179.8

[M-H]-

321.17796

176.8

[M+NH4]+

340.21906

185.2

[M+K]+

361.14840

178.3

[M+H-H2O]+

305.18250

169.4

[M+HCOO]-

367.18344

188.3

[M+CH3COO]-

381.19909

214.8

[M+Na-2H]-

343.15991

171.3

[M]+

322.18469

165.6

[M]-

322.18579

165.6

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

Neamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe