PubChemLite - Artonin c (C40H38O10)

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)/C=C/C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O

InChI

InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-15,17-20,29-30,36,41-42,44-49H,16H2,1-3H3/b9-4+,13-6+

InChIKey

JMWCPXJWKKIWQK-NUTCGYRKSA-N

Compound name

(E)-1-[3-[6-[2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

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]+	679.25378	267.5
[M+Na]+	701.23572	278.9
[M+NH4]+	696.28032	267.0
[M+K]+	717.20966	255.6
[M-H]-	677.23922	271.7
[M+Na-2H]-	699.22117	271.1
[M]+	678.24595	269.9
[M]-	678.24705	269.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.25378

267.5

[M+Na]+

701.23572

278.9

[M+NH4]+

696.28032

267.0

[M+K]+

717.20966

255.6

[M-H]-

677.23922

271.7

[M+Na-2H]-

699.22117

271.1

[M]+

678.24595

269.9

[M]-

678.24705

269.9

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

Artonin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe