PubChemLite - Schembl25393784 (C20H35NO16)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)

InChIKey

CJOPBLPCFAQCNO-UHFFFAOYSA-N

Compound name

N-[5-hydroxy-6-(hydroxymethyl)-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

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]+	546.20284	221.8
[M+Na]+	568.18478	220.4
[M-H]-	544.18828	214.2
[M+NH4]+	563.22938	220.7
[M+K]+	584.15872	221.8
[M+H-H2O]+	528.19282	215.2
[M+HCOO]-	590.19376	222.9
[M+CH3COO]-	604.20941	227.4
[M+Na-2H]-	566.17023	247.6
[M]+	545.19501	220.2
[M]-	545.19611	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.20284

221.8

[M+Na]+

568.18478

220.4

[M-H]-

544.18828

214.2

[M+NH4]+

563.22938

220.7

[M+K]+

584.15872

221.8

[M+H-H2O]+

528.19282

215.2

[M+HCOO]-

590.19376

222.9

[M+CH3COO]-

604.20941

227.4

[M+Na-2H]-

566.17023

247.6

[M]+

545.19501

220.2

[M]-

545.19611

220.2

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

Schembl25393784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe