Ns00117319 (C15H21NO8)

Structural Information

Molecular Formula

SMILES

CNC[C@@H](C1=CC(=CC=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O

InChI

InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10-,11-,12+,13-,15?/m0/s1

InChIKey

DMVJUYDQYGHJIC-MLFYPQLQSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-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]+	344.133976	176.0
[M+Na]+	366.115918	179.1
[M-H]-	342.119424	176.4
[M+NH4]+	361.160523	183.9
[M+K]+	382.089858	178.5
[M+H-H2O]+	326.123960	168.6
[M+HCOO]-	388.124901	187.7
[M+CH3COO]-	402.140551	205.7
[M+Na-2H]-	364.101366	174.3
[M]+	343.12615142	173.6
[M]-	343.12724858	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.133976

176.0

[M+Na]+

366.115918

179.1

[M-H]-

342.119424

176.4

[M+NH4]+

361.160523

183.9

[M+K]+

382.089858

178.5

[M+H-H2O]+

326.123960

168.6

[M+HCOO]-

388.124901

187.7

[M+CH3COO]-

402.140551

205.7

[M+Na-2H]-

364.101366

174.3

[M]+

343.12615142

173.6

[M]-

343.12724858

173.6

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

Ns00117319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe