PubChemLite - L-linalool 3-[xylosyl-(1->6)-glucoside] (C21H36O10)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C

InChI

InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3

InChIKey

OKNPZRJNRSGKME-UHFFFAOYSA-N

Compound name

2-(3,7-dimethylocta-1,6-dien-3-yloxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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]+	449.23811	206.0
[M+Na]+	471.22005	206.4
[M-H]-	447.22355	204.4
[M+NH4]+	466.26465	208.3
[M+K]+	487.19399	206.4
[M+H-H2O]+	431.22809	199.5
[M+HCOO]-	493.22903	207.8
[M+CH3COO]-	507.24468	224.2
[M+Na-2H]-	469.20550	201.0
[M]+	448.23028	204.5
[M]-	448.23138	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.23811

206.0

[M+Na]+

471.22005

206.4

[M-H]-

447.22355

204.4

[M+NH4]+

466.26465

208.3

[M+K]+

487.19399

206.4

[M+H-H2O]+

431.22809

199.5

[M+HCOO]-

493.22903

207.8

[M+CH3COO]-

507.24468

224.2

[M+Na-2H]-

469.20550

201.0

[M]+

448.23028

204.5

[M]-

448.23138

204.5

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

L-linalool 3-[xylosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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