PubChemLite - Mfcd30749262 (C12H20N6O9)

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=[N+]=[N-])O)O)O)O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C12H20N6O9/c13-17-15-1-3-5(19)7(21)9(23)11(25-3)27-12-10(24)8(22)6(20)4(26-12)2-16-18-14/h3-12,19-24H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChIKey

SEOGZJSYAKUEQG-LIZSDCNHSA-N

Compound name

(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-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]+	393.13646	183.4
[M+Na]+	415.11840	183.8
[M-H]-	391.12190	187.6
[M+NH4]+	410.16300	187.5
[M+K]+	431.09234	174.3
[M+H-H2O]+	375.12644	182.7
[M+HCOO]-	437.12738	202.1
[M+CH3COO]-	451.14303	215.0
[M+Na-2H]-	413.10385	191.5
[M]+	392.12863	174.9
[M]-	392.12973	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13646

183.4

[M+Na]+

415.11840

183.8

[M-H]-

391.12190

187.6

[M+NH4]+

410.16300

187.5

[M+K]+

431.09234

174.3

[M+H-H2O]+

375.12644

182.7

[M+HCOO]-

437.12738

202.1

[M+CH3COO]-

451.14303

215.0

[M+Na-2H]-

413.10385

191.5

[M]+

392.12863

174.9

[M]-

392.12973

174.9

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

Mfcd30749262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe