PubChemLite - Desoxylimonin (C26H30O7)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C

InChI

InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3

InChIKey

QUTATOGBENCRSS-UHFFFAOYSA-N

Compound name

18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione

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]+	455.20644	199.3
[M+Na]+	477.18838	208.7
[M+NH4]+	472.23298	211.7
[M+K]+	493.16232	200.9
[M-H]-	453.19188	207.2
[M+Na-2H]-	475.17383	201.3
[M]+	454.19861	203.5
[M]-	454.19971	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20644

199.3

[M+Na]+

477.18838

208.7

[M+NH4]+

472.23298

211.7

[M+K]+

493.16232

200.9

[M-H]-

453.19188

207.2

[M+Na-2H]-

475.17383

201.3

[M]+

454.19861

203.5

[M]-

454.19971

203.5

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

Desoxylimonin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe