PubChemLite - Niazicinin a (C17H23NO8)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=O)OC)O)O)OC(=O)C

InChI

InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)/t9-,13-,14+,15-,16-/m0/s1

InChIKey

RHLFBIFJRZNCRZ-QOYUQHOESA-N

Compound name

[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate

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]+	370.14964	183.0
[M+Na]+	392.13158	187.3
[M-H]-	368.13508	187.5
[M+NH4]+	387.17618	192.3
[M+K]+	408.10552	188.0
[M+H-H2O]+	352.13962	175.0
[M+HCOO]-	414.14056	199.0
[M+CH3COO]-	428.15621	214.9
[M+Na-2H]-	390.11703	181.9
[M]+	369.14181	185.9
[M]-	369.14291	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.14964

183.0

[M+Na]+

392.13158

187.3

[M-H]-

368.13508

187.5

[M+NH4]+

387.17618

192.3

[M+K]+

408.10552

188.0

[M+H-H2O]+

352.13962

175.0

[M+HCOO]-

414.14056

199.0

[M+CH3COO]-

428.15621

214.9

[M+Na-2H]-

390.11703

181.9

[M]+

369.14181

185.9

[M]-

369.14291

185.9

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

Niazicinin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe