PubChemLite - Chembl359974 (C34H36O9)

Structural Information

Molecular Formula

SMILES

CC(C)C(=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/C34H36O9/c1-18(2)28(36)41-27-26(40-30(38)34-16-15-33(7,29(37)43-34)32(34,5)6)24-22(42-31(27,3)4)14-13-20-21(35)17-23(39-25(20)24)19-11-9-8-10-12-19/h8-14,17-18,26-27H,15-16H2,1-7H3/t26-,27-,33?,34?/m1/s1

InChIKey

PACWWLVEOUNDPP-POAMMSKJSA-N

Compound name

[(9R,10R)-8,8-dimethyl-9-(2-methylpropanoyloxy)-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]+	589.24324	230.7
[M+Na]+	611.22518	238.9
[M-H]-	587.22868	243.2
[M+NH4]+	606.26978	244.2
[M+K]+	627.19912	240.3
[M+H-H2O]+	571.23322	224.6
[M+HCOO]-	633.23416	238.0
[M+CH3COO]-	647.24981	260.1
[M+Na-2H]-	609.21063	230.1
[M]+	588.23541	241.2
[M]-	588.23651	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.24324

230.7

[M+Na]+

611.22518

238.9

[M-H]-

587.22868

243.2

[M+NH4]+

606.26978

244.2

[M+K]+

627.19912

240.3

[M+H-H2O]+

571.23322

224.6

[M+HCOO]-

633.23416

238.0

[M+CH3COO]-

647.24981

260.1

[M+Na-2H]-

609.21063

230.1

[M]+

588.23541

241.2

[M]-

588.23651

241.2

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

Chembl359974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe