PubChemLite - Schembl17523341 (C39H36O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O

InChI

InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3

InChIKey

RQIKMRKKKIMUNB-UHFFFAOYSA-N

Compound name

[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]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]+	633.24828	255.0
[M+Na]+	655.23022	258.9
[M-H]-	631.23372	265.7
[M+NH4]+	650.27482	253.0
[M+K]+	671.20416	255.2
[M+H-H2O]+	615.23826	244.2
[M+HCOO]-	677.23920	262.0
[M+CH3COO]-	691.25485	258.4
[M+Na-2H]-	653.21567	244.9
[M]+	632.24045	256.0
[M]-	632.24155	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.24828

255.0

[M+Na]+

655.23022

258.9

[M-H]-

631.23372

265.7

[M+NH4]+

650.27482

253.0

[M+K]+

671.20416

255.2

[M+H-H2O]+

615.23826

244.2

[M+HCOO]-

677.23920

262.0

[M+CH3COO]-

691.25485

258.4

[M+Na-2H]-

653.21567

244.9

[M]+

632.24045

256.0

[M]-

632.24155

256.0

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

Schembl17523341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe