Limonexin (C26H30O10)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C

InChI

InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3

InChIKey

RTPPVNISJHFPFX-UHFFFAOYSA-N

Compound name

19-(2-hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-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]+	503.19118	194.7
[M+Na]+	525.17312	204.5
[M-H]-	501.17662	206.8
[M+NH4]+	520.21772	206.2
[M+K]+	541.14706	208.9
[M+H-H2O]+	485.18116	192.9
[M+HCOO]-	547.18210	191.6
[M+CH3COO]-	561.19775	203.4
[M+Na-2H]-	523.15857	198.3
[M]+	502.18335	203.1
[M]-	502.18445	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19118

194.7

[M+Na]+

525.17312

204.5

[M-H]-

501.17662

206.8

[M+NH4]+

520.21772

206.2

[M+K]+

541.14706

208.9

[M+H-H2O]+

485.18116

192.9

[M+HCOO]-

547.18210

191.6

[M+CH3COO]-

561.19775

203.4

[M+Na-2H]-

523.15857

198.3

[M]+

502.18335

203.1

[M]-

502.18445

203.1

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

Limonexin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe