PubChemLite - Chembl113834 (C34H34O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C3C(=C(C(=C2C(C)C)OC)OC)C(=O)OC3=C1C4=C5C6=C(C=C4C)C(=C(C(=C6C(=O)O5)OC)OC)C(C)C

InChI

InChI=1S/C34H34O8/c1-13(2)19-17-11-15(5)21(27-23(17)25(33(35)41-27)31(39-9)29(19)37-7)22-16(6)12-18-20(14(3)4)30(38-8)32(40-10)26-24(18)28(22)42-34(26)36/h11-14H,1-10H3

InChIKey

AYZDJBYKZLUCRE-UHFFFAOYSA-N

Compound name

11-(5,6-dimethoxy-10-methyl-3-oxo-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-5,6-dimethoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-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]+	571.23262	244.3
[M+Na]+	593.21456	254.1
[M-H]-	569.21806	256.3
[M+NH4]+	588.25916	254.3
[M+K]+	609.18850	254.3
[M+H-H2O]+	553.22260	237.6
[M+HCOO]-	615.22354	256.4
[M+CH3COO]-	629.23919	269.6
[M+Na-2H]-	591.20001	237.4
[M]+	570.22479	262.9
[M]-	570.22589	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.23262

244.3

[M+Na]+

593.21456

254.1

[M-H]-

569.21806

256.3

[M+NH4]+

588.25916

254.3

[M+K]+

609.18850

254.3

[M+H-H2O]+

553.22260

237.6

[M+HCOO]-

615.22354

256.4

[M+CH3COO]-

629.23919

269.6

[M+Na-2H]-

591.20001

237.4

[M]+

570.22479

262.9

[M]-

570.22589

262.9

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

Chembl113834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe