PubChemLite - Neoquassin (C22H30O6)

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(O3)O)C)OC)C)C)OC

InChI

InChI=1S/C22H30O6/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/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1

InChIKey

BDQNCUODBJZKIY-NUPPOKJBSA-N

Compound name

(1S,2S,6S,7S,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione

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]+	391.21150	188.9
[M+Na]+	413.19344	196.9
[M-H]-	389.19694	193.0
[M+NH4]+	408.23804	206.4
[M+K]+	429.16738	195.2
[M+H-H2O]+	373.20148	182.2
[M+HCOO]-	435.20242	196.2
[M+CH3COO]-	449.21807	227.1
[M+Na-2H]-	411.17889	190.8
[M]+	390.20367	191.7
[M]-	390.20477	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

188.9

[M+Na]+

413.19344

196.9

[M-H]-

389.19694

193.0

[M+NH4]+

408.23804

206.4

[M+K]+

429.16738

195.2

[M+H-H2O]+

373.20148

182.2

[M+HCOO]-

435.20242

196.2

[M+CH3COO]-

449.21807

227.1

[M+Na-2H]-

411.17889

190.8

[M]+

390.20367

191.7

[M]-

390.20477

191.7

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

Neoquassin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe