PubChemLite - Artonin d (C40H36O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=CC(=C5O)C(=O)/C=C/C6=C(C=C(C=C6)O)O)O

InChI

InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+

InChIKey

JIQSDJNLGMFGDV-VZUCSPMQSA-N

Compound name

(E)-3-(2,4-dihydroxyphenyl)-1-[3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-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]+	677.23811	264.7
[M+Na]+	699.22005	267.4
[M-H]-	675.22355	272.8
[M+NH4]+	694.26465	259.8
[M+K]+	715.19399	266.3
[M+H-H2O]+	659.22809	251.6
[M+HCOO]-	721.22903	266.2
[M+CH3COO]-	735.24468	272.0
[M+Na-2H]-	697.20550	270.5
[M]+	676.23028	263.8
[M]-	676.23138	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.23811

264.7

[M+Na]+

699.22005

267.4

[M-H]-

675.22355

272.8

[M+NH4]+

694.26465

259.8

[M+K]+

715.19399

266.3

[M+H-H2O]+

659.22809

251.6

[M+HCOO]-

721.22903

266.2

[M+CH3COO]-

735.24468

272.0

[M+Na-2H]-

697.20550

270.5

[M]+

676.23028

263.8

[M]-

676.23138

263.8

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

Artonin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe