PubChemLite - Schembl16362159 (C34H24O9)

Structural Information

Molecular Formula

SMILES

CC12C=C3C(=C(OC4=CC(=CC(=C43)O)C5=CC6=C(O5)C=C(C=C6)O)C7=C(C=C(C=C7)O)O)C(C1O)C8=C(O2)C=C(C=C8)O

InChI

InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3

InChIKey

MINVTMPFZNRNNP-UHFFFAOYSA-N

Compound name

3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-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]+	577.14928	232.7
[M+Na]+	599.13122	241.7
[M-H]-	575.13472	241.7
[M+NH4]+	594.17582	237.2
[M+K]+	615.10516	241.2
[M+H-H2O]+	559.13926	221.5
[M+HCOO]-	621.14020	235.1
[M+CH3COO]-	635.15585	238.3
[M+Na-2H]-	597.11667	235.0
[M]+	576.14145	238.5
[M]-	576.14255	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.14928

232.7

[M+Na]+

599.13122

241.7

[M-H]-

575.13472

241.7

[M+NH4]+

594.17582

237.2

[M+K]+

615.10516

241.2

[M+H-H2O]+

559.13926

221.5

[M+HCOO]-

621.14020

235.1

[M+CH3COO]-

635.15585

238.3

[M+Na-2H]-

597.11667

235.0

[M]+

576.14145

238.5

[M]-

576.14255

238.5

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

Schembl16362159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe