PubChemLite - Vitisifuran b (C56H40O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)OC(=C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O

InChI

InChI=1S/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-51,54-55,57-65H/b3-1+

InChIKey

RKYGXSRYQYKCPA-HNQUOIGGSA-N

Compound name

5-[4-[(E)-2-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-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]+	905.25923	277.2
[M+Na]+	927.24117	292.3
[M-H]-	903.24467	284.8
[M+NH4]+	922.28577	285.8
[M+K]+	943.21511	291.4
[M+H-H2O]+	887.24921	266.5
[M+HCOO]-	949.25015	286.4
[M+CH3COO]-	963.26580	288.8
[M+Na-2H]-	925.22662	293.4
[M]+	904.25140	314.9
[M]-	904.25250	314.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.25923

277.2

[M+Na]+

927.24117

292.3

[M-H]-

903.24467

284.8

[M+NH4]+

922.28577

285.8

[M+K]+

943.21511

291.4

[M+H-H2O]+

887.24921

266.5

[M+HCOO]-

949.25015

286.4

[M+CH3COO]-

963.26580

288.8

[M+Na-2H]-

925.22662

293.4

[M]+

904.25140

314.9

[M]-

904.25250

314.9

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

Vitisifuran b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe