PubChemLite - Chembl360533 (C32H32O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)OC1(C)C)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C

InChI

InChI=1S/C32H32O9/c1-17(33)37-26-25(39-28(36)32-15-14-31(6,27(35)41-32)30(32,4)5)23-21(40-29(26,2)3)13-12-19-20(34)16-22(38-24(19)23)18-10-8-7-9-11-18/h7-13,16,25-26H,14-15H2,1-6H3/t25-,26-,31?,32?/m1/s1

InChIKey

BIZPTMCBBAPCHR-SPQKWELWSA-N

Compound name

[(9R,10R)-9-acetyloxy-8,8-dimethyl-4-oxo-2-phenyl-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]+	561.21193	222.9
[M+Na]+	583.19387	232.5
[M-H]-	559.19737	235.9
[M+NH4]+	578.23847	237.7
[M+K]+	599.16781	233.4
[M+H-H2O]+	543.20191	216.5
[M+HCOO]-	605.20285	231.9
[M+CH3COO]-	619.21850	232.0
[M+Na-2H]-	581.17932	224.1
[M]+	560.20410	233.5
[M]-	560.20520	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.21193

222.9

[M+Na]+

583.19387

232.5

[M-H]-

559.19737

235.9

[M+NH4]+

578.23847

237.7

[M+K]+

599.16781

233.4

[M+H-H2O]+

543.20191

216.5

[M+HCOO]-

605.20285

231.9

[M+CH3COO]-

619.21850

232.0

[M+Na-2H]-

581.17932

224.1

[M]+

560.20410

233.5

[M]-

560.20520

233.5

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

Chembl360533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe