Is-5-mn-2-glu (C12H17NO12)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C12H17NO12/c14-5-6(15)10(11(17)18)24-12(7(5)16)23-3-1-21-9-4(25-13(19)20)2-22-8(3)9/h3-10,12,14-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8+,9+,10?,12?/m0/s1

InChIKey

MQHSDQNPAIOBOQ-KUIJWGRUSA-N

Compound name

6-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	368.082346	170.8
[M+Na]+	390.064288	172.5
[M-H]-	366.067794	174.7
[M+NH4]+	385.108893	179.2
[M+K]+	406.038228	171.4
[M+H-H2O]+	350.072330	171.8
[M+HCOO]-	412.073271	181.0
[M+CH3COO]-	426.088921	200.1
[M+Na-2H]-	388.049736	173.9
[M]+	367.07452142	169.8
[M]-	367.07561858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.082346

170.8

[M+Na]+

390.064288

172.5

[M-H]-

366.067794

174.7

[M+NH4]+

385.108893

179.2

[M+K]+

406.038228

171.4

[M+H-H2O]+

350.072330

171.8

[M+HCOO]-

412.073271

181.0

[M+CH3COO]-

426.088921

200.1

[M+Na-2H]-

388.049736

173.9

[M]+

367.07452142

169.8

[M]-

367.07561858

169.8

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

Is-5-mn-2-glu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe