PubChemLite - Chembl365717 (C30H36O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)CC(C)C)(C)C

InChI

InChI=1S/C30H36O9/c1-15(2)13-20(32)36-24-23(37-26(34)30-12-11-29(8,25(33)39-30)28(30,6)7)21-19(38-27(24,4)5)10-9-17-18(31)14-16(3)35-22(17)21/h9-10,14-15,23-24H,11-13H2,1-8H3/t23-,24-,29?,30?/m1/s1

InChIKey

AUEKDIAVZOKCET-YTRHQRTHSA-N

Compound name

[(9R,10R)-2,8,8-trimethyl-9-(3-methylbutanoyloxy)-4-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

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]+	541.24324	216.8
[M+Na]+	563.22518	225.6
[M-H]-	539.22868	226.2
[M+NH4]+	558.26978	233.0
[M+K]+	579.19912	227.1
[M+H-H2O]+	523.23322	213.8
[M+HCOO]-	585.23416	224.2
[M+CH3COO]-	599.24981	252.7
[M+Na-2H]-	561.21063	217.6
[M]+	540.23541	228.9
[M]-	540.23651	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24324

216.8

[M+Na]+

563.22518

225.6

[M-H]-

539.22868

226.2

[M+NH4]+

558.26978

233.0

[M+K]+

579.19912

227.1

[M+H-H2O]+

523.23322

213.8

[M+HCOO]-

585.23416

224.2

[M+CH3COO]-

599.24981

252.7

[M+Na-2H]-

561.21063

217.6

[M]+

540.23541

228.9

[M]-

540.23651

228.9

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

Chembl365717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe