Azoniaspironortropanol-glucuronide (C17H28NO7)

Structural Information

Molecular Formula

SMILES

C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C17H27NO7/c19-12-13(20)15(16(22)23)25-17(14(12)21)24-11-7-9-3-4-10(8-11)18(9)5-1-2-6-18/h9-15,17,19-21H,1-8H2/p+1/t9-,10+,11?,12-,13-,14+,15-,17+/m0/s1

InChIKey

TXMMLXUYURDAJD-VWTCYHNSSA-O

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyoxane-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]+	359.193856	181.3
[M+Na]+	381.175798	182.9
[M-H]-	357.179304	183.2
[M+NH4]+	376.220403	195.1
[M+K]+	397.149738	175.2
[M+H-H2O]+	341.183840	179.3
[M+HCOO]-	403.184781	185.7
[M+CH3COO]-	417.200431	196.8
[M+Na-2H]-	379.161246	180.1
[M]+	358.18603142	172.6
[M]-	358.18712858	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.193856

181.3

[M+Na]+

381.175798

182.9

[M-H]-

357.179304

183.2

[M+NH4]+

376.220403

195.1

[M+K]+

397.149738

175.2

[M+H-H2O]+

341.183840

179.3

[M+HCOO]-

403.184781

185.7

[M+CH3COO]-

417.200431

196.8

[M+Na-2H]-

379.161246

180.1

[M]+

358.18603142

172.6

[M]-

358.18712858

172.6

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

Azoniaspironortropanol-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe