PubChemLite - Artonin s (C26H28O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(C)(C)O)OC)C

InChI

InChI=1S/C26H28O7/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-7,9-10,12,21,27-28,30H,8,11H2,1-5H3

InChIKey

AZRHPJPAQJTIOC-UHFFFAOYSA-N

Compound name

3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-(3-methylbut-2-enyl)-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-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]+	453.19078	207.7
[M+Na]+	475.17272	215.0
[M-H]-	451.17622	213.6
[M+NH4]+	470.21732	215.6
[M+K]+	491.14666	218.5
[M+H-H2O]+	435.18076	202.6
[M+HCOO]-	497.18170	216.7
[M+CH3COO]-	511.19735	232.9
[M+Na-2H]-	473.15817	210.2
[M]+	452.18295	211.6
[M]-	452.18405	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19078

207.7

[M+Na]+

475.17272

215.0

[M-H]-

451.17622

213.6

[M+NH4]+

470.21732

215.6

[M+K]+

491.14666

218.5

[M+H-H2O]+

435.18076

202.6

[M+HCOO]-

497.18170

216.7

[M+CH3COO]-

511.19735

232.9

[M+Na-2H]-

473.15817

210.2

[M]+

452.18295

211.6

[M]-

452.18405

211.6

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

Artonin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe