PubChemLite - Mulberrofuran p (C34H22O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C(=CC=C7)O)C8=C(C=C(C=C8)O)O

InChI

InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3

InChIKey

FWGPZPDSNMFTHJ-UHFFFAOYSA-N

Compound name

1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-5,10,15-triol

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]+	575.13368	239.4
[M+Na]+	597.11562	258.0
[M+NH4]+	592.16022	247.3
[M+K]+	613.08956	250.4
[M-H]-	573.11912	249.7
[M+Na-2H]-	595.10107	241.7
[M]+	574.12585	245.6
[M]-	574.12695	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.13368

239.4

[M+Na]+

597.11562

258.0

[M+NH4]+

592.16022

247.3

[M+K]+

613.08956

250.4

[M-H]-

573.11912

249.7

[M+Na-2H]-

595.10107

241.7

[M]+

574.12585

245.6

[M]-

574.12695

245.6

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

Mulberrofuran p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe