Chebi:143137 (C12H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11-,12+/m0/s1

InChIKey

HEBVRGOICSSBQA-ZYAMEUKBSA-N

Compound name

(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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]+	327.128576	171.8
[M+Na]+	349.110518	175.0
[M-H]-	325.114024	170.2
[M+NH4]+	344.155123	178.4
[M+K]+	365.084458	175.5
[M+H-H2O]+	309.118560	165.4
[M+HCOO]-	371.119501	177.2
[M+CH3COO]-	385.135151	196.1
[M+Na-2H]-	347.095966	169.9
[M]+	326.12075142	168.1
[M]-	326.12184858	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.128576

171.8

[M+Na]+

349.110518

175.0

[M-H]-

325.114024

170.2

[M+NH4]+

344.155123

178.4

[M+K]+

365.084458

175.5

[M+H-H2O]+

309.118560

165.4

[M+HCOO]-

371.119501

177.2

[M+CH3COO]-

385.135151

196.1

[M+Na-2H]-

347.095966

169.9

[M]+

326.12075142

168.1

[M]-

326.12184858

168.1

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

Chebi:143137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe