PubChemLite - Quassin (C22H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=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/t10-,12+,13+,15-,19+,21-,22+/m1/s1

InChIKey

IOSXSVZRTUWBHC-LBTVDEKVSA-N

Compound name

(1S,2S,6S,7S,9R,13R,17S)-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	185.9
[M+Na]+	411.17782	194.6
[M-H]-	387.18132	191.4
[M+NH4]+	406.22242	204.0
[M+K]+	427.15176	193.0
[M+H-H2O]+	371.18586	178.8
[M+HCOO]-	433.18680	194.9
[M+CH3COO]-	447.20245	228.5
[M+Na-2H]-	409.16327	188.3
[M]+	388.18805	189.7
[M]-	388.18915	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19588

185.9

[M+Na]+

411.17782

194.6

[M-H]-

387.18132

191.4

[M+NH4]+

406.22242

204.0

[M+K]+

427.15176

193.0

[M+H-H2O]+

371.18586

178.8

[M+HCOO]-

433.18680

194.9

[M+CH3COO]-

447.20245

228.5

[M+Na-2H]-

409.16327

188.3

[M]+

388.18805

189.7

[M]-

388.18915

189.7

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