PubChemLite - Validoxylamine a (C14H25NO8)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO

InChI

InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

InChIKey

YCJYNBLLJHFIIW-MBABXGOBSA-N

Compound name

(1S,2S,3R,6S)-4-(hydroxymethyl)-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]cyclohex-4-ene-1,2,3-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]+	336.16530	175.6
[M+Na]+	358.14724	178.7
[M-H]-	334.15074	171.5
[M+NH4]+	353.19184	183.9
[M+K]+	374.12118	175.4
[M+H-H2O]+	318.15528	169.8
[M+HCOO]-	380.15622	182.6
[M+CH3COO]-	394.17187	201.2
[M+Na-2H]-	356.13269	170.8
[M]+	335.15747	167.5
[M]-	335.15857	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.16530

175.6

[M+Na]+

358.14724

178.7

[M-H]-

334.15074

171.5

[M+NH4]+

353.19184

183.9

[M+K]+

374.12118

175.4

[M+H-H2O]+

318.15528

169.8

[M+HCOO]-

380.15622

182.6

[M+CH3COO]-

394.17187

201.2

[M+Na-2H]-

356.13269

170.8

[M]+

335.15747

167.5

[M]-

335.15857

167.5

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

Validoxylamine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe