PubChemLite - Beta-trisaccharide (C18H32O15)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6?,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1

InChIKey

OZIOWHWTZWIMCZ-ZAATXKLJSA-N

Compound name

(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal

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]+	489.18141	209.4
[M+Na]+	511.16335	208.3
[M-H]-	487.16685	204.2
[M+NH4]+	506.20795	208.8
[M+K]+	527.13729	206.8
[M+H-H2O]+	471.17139	199.1
[M+HCOO]-	533.17233	211.3
[M+CH3COO]-	547.18798	228.9
[M+Na-2H]-	509.14880	233.2
[M]+	488.17358	211.4
[M]-	488.17468	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18141

209.4

[M+Na]+

511.16335

208.3

[M-H]-

487.16685

204.2

[M+NH4]+

506.20795

208.8

[M+K]+

527.13729

206.8

[M+H-H2O]+

471.17139

199.1

[M+HCOO]-

533.17233

211.3

[M+CH3COO]-

547.18798

228.9

[M+Na-2H]-

509.14880

233.2

[M]+

488.17358

211.4

[M]-

488.17468

211.4

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

Beta-trisaccharide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe