PubChemLite - Chalcomoracin (C39H36O9)

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)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O

InChI

InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3

InChIKey

SEHVRKPXIDOTRX-UHFFFAOYSA-N

Compound name

[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-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]+	649.24324	257.5
[M+Na]+	671.22518	261.1
[M-H]-	647.22868	267.2
[M+NH4]+	666.26978	254.2
[M+K]+	687.19912	258.4
[M+H-H2O]+	631.23322	246.9
[M+HCOO]-	693.23416	262.9
[M+CH3COO]-	707.24981	266.0
[M+Na-2H]-	669.21063	246.8
[M]+	648.23541	258.7
[M]-	648.23651	258.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.24324

257.5

[M+Na]+

671.22518

261.1

[M-H]-

647.22868

267.2

[M+NH4]+

666.26978

254.2

[M+K]+

687.19912

258.4

[M+H-H2O]+

631.23322

246.9

[M+HCOO]-

693.23416

262.9

[M+CH3COO]-

707.24981

266.0

[M+Na-2H]-

669.21063

246.8

[M]+

648.23541

258.7

[M]-

648.23651

258.7

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

Chalcomoracin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe