PubChemLite - Diosbulbin h (C23H30O7)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C1CC(CC2C1C(=O)CC3C2(CC(OC3=O)C4=COC=C4)C)O

InChI

InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3

InChIKey

KMLQBHMEPVHNNG-UHFFFAOYSA-N

Compound name

butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-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]+	419.20644	197.8
[M+Na]+	441.18838	201.8
[M-H]-	417.19188	204.5
[M+NH4]+	436.23298	210.1
[M+K]+	457.16232	200.6
[M+H-H2O]+	401.19642	191.5
[M+HCOO]-	463.19736	206.2
[M+CH3COO]-	477.21301	225.3
[M+Na-2H]-	439.17383	195.7
[M]+	418.19861	197.7
[M]-	418.19971	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

197.8

[M+Na]+

441.18838

201.8

[M-H]-

417.19188

204.5

[M+NH4]+

436.23298

210.1

[M+K]+

457.16232

200.6

[M+H-H2O]+

401.19642

191.5

[M+HCOO]-

463.19736

206.2

[M+CH3COO]-

477.21301

225.3

[M+Na-2H]-

439.17383

195.7

[M]+

418.19861

197.7

[M]-

418.19971

197.7

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

Diosbulbin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe