PubChemLite - 9036-66-2 (C20H36O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)OC)O)O)OC)O)O

InChI

InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3

InChIKey

SATHPVQTSSUFFW-UHFFFAOYSA-N

Compound name

4-[6-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol

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]+	501.21778	214.8
[M+Na]+	523.19972	214.8
[M-H]-	499.20322	216.4
[M+NH4]+	518.24432	212.9
[M+K]+	539.17366	219.3
[M+H-H2O]+	483.20776	206.3
[M+HCOO]-	545.20870	214.0
[M+CH3COO]-	559.22435	235.8
[M+Na-2H]-	521.18517	243.3
[M]+	500.20995	216.8
[M]-	500.21105	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21778

214.8

[M+Na]+

523.19972

214.8

[M-H]-

499.20322

216.4

[M+NH4]+

518.24432

212.9

[M+K]+

539.17366

219.3

[M+H-H2O]+

483.20776

206.3

[M+HCOO]-

545.20870

214.0

[M+CH3COO]-

559.22435

235.8

[M+Na-2H]-

521.18517

243.3

[M]+

500.20995

216.8

[M]-

500.21105

216.8

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

9036-66-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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