PubChemLite - Alpha-trisaccharide (C20H37NO14)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@](C)([C@H]([C@@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O)O)O

InChI

InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1

InChIKey

PWFTYELYTFERRB-VPTTUCOCSA-N

Compound name

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-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]+	516.22868	212.1
[M+Na]+	538.21062	212.8
[M+NH4]+	533.25522	212.0
[M+K]+	554.18456	214.8
[M-H]-	514.21412	204.5
[M+Na-2H]-	536.19607	229.1
[M]+	515.22085	209.8
[M]-	515.22195	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22868

212.1

[M+Na]+

538.21062

212.8

[M+NH4]+

533.25522

212.0

[M+K]+

554.18456

214.8

[M-H]-

514.21412

204.5

[M+Na-2H]-

536.19607

229.1

[M]+

515.22085

209.8

[M]-

515.22195

209.8

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

Alpha-trisaccharide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe