PubChemLite - Buddlenol c (C32H38O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC

InChI

InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3

InChIKey

FITCDKVKQIBVRK-UHFFFAOYSA-N

Compound name

2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)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]+	615.24358	239.3
[M+Na]+	637.22552	240.8
[M-H]-	613.22902	249.8
[M+NH4]+	632.27012	239.9
[M+K]+	653.19946	244.3
[M+H-H2O]+	597.23356	232.0
[M+HCOO]-	659.23450	248.3
[M+CH3COO]-	673.25015	259.2
[M+Na-2H]-	635.21097	231.3
[M]+	614.23575	249.4
[M]-	614.23685	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.24358

239.3

[M+Na]+

637.22552

240.8

[M-H]-

613.22902

249.8

[M+NH4]+

632.27012

239.9

[M+K]+

653.19946

244.3

[M+H-H2O]+

597.23356

232.0

[M+HCOO]-

659.23450

248.3

[M+CH3COO]-

673.25015

259.2

[M+Na-2H]-

635.21097

231.3

[M]+

614.23575

249.4

[M]-

614.23685

249.4

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

Buddlenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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