Xylotriose (C15H26O13)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3COC([C@@H]([C@H]3O)O)O)O)O)O

InChI

InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13?,14+,15+/m1/s1

InChIKey

JCSJTDYCNQHPRJ-FDVJSPBESA-N

Compound name

(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol

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]+	415.144606	192.0
[M+Na]+	437.126548	192.6
[M-H]-	413.130054	192.5
[M+NH4]+	432.171153	192.5
[M+K]+	453.100488	195.8
[M+H-H2O]+	397.134590	184.2
[M+HCOO]-	459.135531	191.3
[M+CH3COO]-	473.151181	214.1
[M+Na-2H]-	435.111996	188.4
[M]+	414.13678142	187.5
[M]-	414.13787858	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.144606

192.0

[M+Na]+

437.126548

192.6

[M-H]-

413.130054

192.5

[M+NH4]+

432.171153

192.5

[M+K]+

453.100488

195.8

[M+H-H2O]+

397.134590

184.2

[M+HCOO]-

459.135531

191.3

[M+CH3COO]-

473.151181

214.1

[M+Na-2H]-

435.111996

188.4

[M]+

414.13678142

187.5

[M]-

414.13787858

187.5

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

Xylotriose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe