PubChemLite - Phlorofucofuroeckol a (C30H18O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C3C5=C(C(=C4)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O

InChI

InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15/h1-9,31-39H

InChIKey

SLWPBUMYPRVYIJ-UHFFFAOYSA-N

Compound name

4,9-bis(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol

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]+	603.07692	237.1
[M+Na]+	625.05886	245.1
[M-H]-	601.06236	236.4
[M+NH4]+	620.10346	241.3
[M+K]+	641.03280	243.7
[M+H-H2O]+	585.06690	230.5
[M+HCOO]-	647.06784	243.0
[M+CH3COO]-	661.08349	246.9
[M+Na-2H]-	623.04431	253.9
[M]+	602.06909	258.1
[M]-	602.07019	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.07692

237.1

[M+Na]+

625.05886

245.1

[M-H]-

601.06236

236.4

[M+NH4]+

620.10346

241.3

[M+K]+

641.03280

243.7

[M+H-H2O]+

585.06690

230.5

[M+HCOO]-

647.06784

243.0

[M+CH3COO]-

661.08349

246.9

[M+Na-2H]-

623.04431

253.9

[M]+

602.06909

258.1

[M]-

602.07019

258.1

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

Phlorofucofuroeckol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe