PubChemLite - Albafuran c (C34H28O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O

InChI

InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3

InChIKey

SEUPIEHHWMMMQG-UHFFFAOYSA-N

Compound name

(2,4-dihydroxyphenyl)-[6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone

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]+	581.18062	237.5
[M+Na]+	603.16256	242.9
[M-H]-	579.16606	247.8
[M+NH4]+	598.20716	237.0
[M+K]+	619.13650	240.2
[M+H-H2O]+	563.17060	227.2
[M+HCOO]-	625.17154	245.7
[M+CH3COO]-	639.18719	242.3
[M+Na-2H]-	601.14801	230.9
[M]+	580.17279	238.3
[M]-	580.17389	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18062

237.5

[M+Na]+

603.16256

242.9

[M-H]-

579.16606

247.8

[M+NH4]+

598.20716

237.0

[M+K]+

619.13650

240.2

[M+H-H2O]+

563.17060

227.2

[M+HCOO]-

625.17154

245.7

[M+CH3COO]-

639.18719

242.3

[M+Na-2H]-

601.14801

230.9

[M]+

580.17279

238.3

[M]-

580.17389

238.3

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

Albafuran c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe