PubChemLite - Buddlenol e (C31H36O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC

InChI

InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3

InChIKey

DVTIDVKFFJRCAB-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-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]+	585.23305	237.8
[M+Na]+	607.21499	246.5
[M+NH4]+	602.25959	240.1
[M+K]+	623.18893	248.5
[M-H]-	583.21849	243.4
[M+Na-2H]-	605.20044	237.5
[M]+	584.22522	240.2
[M]-	584.22632	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.23305

237.8

[M+Na]+

607.21499

246.5

[M+NH4]+

602.25959

240.1

[M+K]+

623.18893

248.5

[M-H]-

583.21849

243.4

[M+Na-2H]-

605.20044

237.5

[M]+

584.22522

240.2

[M]-

584.22632

240.2

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

Buddlenol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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