PubChemLite - Linalool oxide d 3-[apiosyl-(1->6)-glucoside] (C21H36O11)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC(O1)(C)C=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)C

InChI

InChI=1S/C21H36O11/c1-5-20(4)7-6-12(19(2,3)32-20)31-17-15(25)14(24)13(23)11(30-17)8-28-18-16(26)21(27,9-22)10-29-18/h5,11-18,22-27H,1,6-10H2,2-4H3

InChIKey

AINNVCLTLJOODL-UHFFFAOYSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(6-ethenyl-2,2,6-trimethyloxan-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]+	465.23305	202.3
[M+Na]+	487.21499	205.4
[M-H]-	463.21849	205.3
[M+NH4]+	482.25959	210.4
[M+K]+	503.18893	207.3
[M+H-H2O]+	447.22303	199.7
[M+HCOO]-	509.22397	204.7
[M+CH3COO]-	523.23962	224.4
[M+Na-2H]-	485.20044	201.7
[M]+	464.22522	203.0
[M]-	464.22632	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.23305

202.3

[M+Na]+

487.21499

205.4

[M-H]-

463.21849

205.3

[M+NH4]+

482.25959

210.4

[M+K]+

503.18893

207.3

[M+H-H2O]+

447.22303

199.7

[M+HCOO]-

509.22397

204.7

[M+CH3COO]-

523.23962

224.4

[M+Na-2H]-

485.20044

201.7

[M]+

464.22522

203.0

[M]-

464.22632

203.1

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

Linalool oxide d 3-[apiosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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