PubChemLite - Schembl23517112 (C12H24N2O9)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O)O)N

InChI

InChI=1S/C12H24N2O9/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChIKey

PRCXQNVVPVYNAA-LIZSDCNHSA-N

Compound name

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-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]+	341.15548	179.7
[M+Na]+	363.13742	182.7
[M-H]-	339.14092	178.7
[M+NH4]+	358.18202	185.6
[M+K]+	379.11136	182.8
[M+H-H2O]+	323.14546	172.4
[M+HCOO]-	385.14640	187.0
[M+CH3COO]-	399.16205	208.4
[M+Na-2H]-	361.12287	175.8
[M]+	340.14765	173.3
[M]-	340.14875	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.15548

179.7

[M+Na]+

363.13742

182.7

[M-H]-

339.14092

178.7

[M+NH4]+

358.18202

185.6

[M+K]+

379.11136

182.8

[M+H-H2O]+

323.14546

172.4

[M+HCOO]-

385.14640

187.0

[M+CH3COO]-

399.16205

208.4

[M+Na-2H]-

361.12287

175.8

[M]+

340.14765

173.3

[M]-

340.14875

173.3

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

Schembl23517112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe