PubChemLite - Schembl27864529 (C15H26N2O12)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)O)O

InChI

InChI=1S/C15H26N2O12/c1-4(20)16-7-11(23)12(6(3-19)27-13(7)24)29-14-8(17-15(25)26)10(22)9(21)5(2-18)28-14/h5-14,17-19,21-24H,2-3H2,1H3,(H,16,20)(H,25,26)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1

InChIKey

HSRZMOSQMYFZBL-CGKOVJDHSA-N

Compound name

[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic 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]+	427.15584	194.0
[M+Na]+	449.13778	194.3
[M-H]-	425.14128	192.1
[M+NH4]+	444.18238	195.6
[M+K]+	465.11172	196.8
[M+H-H2O]+	409.14582	186.2
[M+HCOO]-	471.14676	199.0
[M+CH3COO]-	485.16241	224.5
[M+Na-2H]-	447.12323	228.8
[M]+	426.14801	190.5
[M]-	426.14911	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.15584

194.0

[M+Na]+

449.13778

194.3

[M-H]-

425.14128

192.1

[M+NH4]+

444.18238

195.6

[M+K]+

465.11172

196.8

[M+H-H2O]+

409.14582

186.2

[M+HCOO]-

471.14676

199.0

[M+CH3COO]-

485.16241

224.5

[M+Na-2H]-

447.12323

228.8

[M]+

426.14801

190.5

[M]-

426.14911

190.5

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

Schembl27864529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe