PubChemLite - Marshdimerin (C48H54O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C(=C3)C(C)(C)C=C)OC4=C5C(=C(C6=C4OC(=O)C(=C6)C(C)(C)C=C)OC(C)(C)C=C)C=CC(O5)(C)C)C

InChI

InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3

InChIKey

NBUQNPBZWAGFSQ-UHFFFAOYSA-N

Compound name

5-[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-(2-methylbut-3-en-2-yloxy)-8-oxopyrano[3,2-g]chromen-10-yl]oxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-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]+	759.38918	288.8
[M+Na]+	781.37112	296.5
[M-H]-	757.37462	299.8
[M+NH4]+	776.41572	287.4
[M+K]+	797.34506	299.2
[M+H-H2O]+	741.37916	275.6
[M+HCOO]-	803.38010	288.6
[M+CH3COO]-	817.39575	301.3
[M+Na-2H]-	779.35657	293.7
[M]+	758.38135	302.9
[M]-	758.38245	302.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.38918

288.8

[M+Na]+

781.37112

296.5

[M-H]-

757.37462

299.8

[M+NH4]+

776.41572

287.4

[M+K]+

797.34506

299.2

[M+H-H2O]+

741.37916

275.6

[M+HCOO]-

803.38010

288.6

[M+CH3COO]-

817.39575

301.3

[M+Na-2H]-

779.35657

293.7

[M]+

758.38135

302.9

[M]-

758.38245

302.9

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

Marshdimerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe