PubChemLite - Validoxylamine b (C14H25NO9)

Structural Information

Molecular Formula

SMILES

C1=C([C@H]([C@@H]([C@H](C1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O)CO

InChI

InChI=1S/C14H25NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-24H,2-3H2/t5-,6?,7-,8+,9+,10+,11-,12-,13-,14-/m0/s1

InChIKey

OTSKEODGNQKECL-HRBDKDTLSA-N

Compound name

(1S,2S,3R,4S,5R,6S)-4-(hydroxymethyl)-6-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexane-1,2,3,5-tetrol

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]+	352.16020	178.5
[M+Na]+	374.14214	181.6
[M-H]-	350.14564	173.3
[M+NH4]+	369.18674	185.5
[M+K]+	390.11608	178.7
[M+H-H2O]+	334.15018	172.7
[M+HCOO]-	396.15112	184.0
[M+CH3COO]-	410.16677	204.0
[M+Na-2H]-	372.12759	172.7
[M]+	351.15237	170.5
[M]-	351.15347	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.16020

178.5

[M+Na]+

374.14214

181.6

[M-H]-

350.14564

173.3

[M+NH4]+

369.18674

185.5

[M+K]+

390.11608

178.7

[M+H-H2O]+

334.15018

172.7

[M+HCOO]-

396.15112

184.0

[M+CH3COO]-

410.16677

204.0

[M+Na-2H]-

372.12759

172.7

[M]+

351.15237

170.5

[M]-

351.15347

170.5

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

Validoxylamine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe