PubChemLite - [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate (C23H28O12)

Structural Information

Molecular Formula

SMILES

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O

InChI

InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3

InChIKey

FCHVXNVDFYXLIL-UHFFFAOYSA-N

Compound name

[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

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]+	497.16536	207.9
[M+Na]+	519.14730	212.7
[M-H]-	495.15080	207.7
[M+NH4]+	514.19190	216.9
[M+K]+	535.12124	213.0
[M+H-H2O]+	479.15534	199.6
[M+HCOO]-	541.15628	215.3
[M+CH3COO]-	555.17193	219.7
[M+Na-2H]-	517.13275	223.8
[M]+	496.15753	214.7
[M]-	496.15863	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16536

207.9

[M+Na]+

519.14730

212.7

[M-H]-

495.15080

207.7

[M+NH4]+

514.19190

216.9

[M+K]+

535.12124

213.0

[M+H-H2O]+

479.15534

199.6

[M+HCOO]-

541.15628

215.3

[M+CH3COO]-

555.17193

219.7

[M+Na-2H]-

517.13275

223.8

[M]+

496.15753

214.7

[M]-

496.15863

214.7

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

[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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