PubChemLite - Glc(a1-3)rha (C12H22O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1

InChIKey

QOVCLNNAYZUHEK-NYVVRXGDSA-N

Compound name

(3R,4R,5S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-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]+	327.12858	172.5
[M+Na]+	349.11052	176.6
[M-H]-	325.11402	171.3
[M+NH4]+	344.15512	179.5
[M+K]+	365.08446	177.2
[M+H-H2O]+	309.11856	166.4
[M+HCOO]-	371.11950	177.8
[M+CH3COO]-	385.13515	197.7
[M+Na-2H]-	347.09597	169.9
[M]+	326.12075	169.2
[M]-	326.12185	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.12858

172.5

[M+Na]+

349.11052

176.6

[M-H]-

325.11402

171.3

[M+NH4]+

344.15512

179.5

[M+K]+

365.08446

177.2

[M+H-H2O]+

309.11856

166.4

[M+HCOO]-

371.11950

177.8

[M+CH3COO]-

385.13515

197.7

[M+Na-2H]-

347.09597

169.9

[M]+

326.12075

169.2

[M]-

326.12185

169.2

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

Glc(a1-3)rha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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