PubChemLite - Quassin (C22H28O6)

Structural Information

Molecular Formula

SMILES

CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC

InChI

InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3

InChIKey

IOSXSVZRTUWBHC-UHFFFAOYSA-N

Compound name

4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-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]+	389.19588	189.7
[M+Na]+	411.17782	201.2
[M+NH4]+	406.22242	199.6
[M+K]+	427.15176	191.6
[M-H]-	387.18132	192.3
[M+Na-2H]-	409.16327	190.6
[M]+	388.18805	192.4
[M]-	388.18915	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19588

189.7

[M+Na]+

411.17782

201.2

[M+NH4]+

406.22242

199.6

[M+K]+

427.15176

191.6

[M-H]-

387.18132

192.3

[M+Na-2H]-

409.16327

190.6

[M]+

388.18805

192.4

[M]-

388.18915

192.4

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

Quassin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe