PubChemLite - Gomisin-j (C22H28O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)O)OC)OC)OC)OC)O

InChI

InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12-/m0/s1

InChIKey

PICOUNAPKDEPCA-RYUDHWBXSA-N

Compound name

(9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol

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	185.7
[M+Na]+	411.17782	191.4
[M-H]-	387.18132	187.5
[M+NH4]+	406.22242	191.8
[M+K]+	427.15176	190.8
[M+H-H2O]+	371.18586	181.2
[M+HCOO]-	433.18680	192.1
[M+CH3COO]-	447.20245	240.0
[M+Na-2H]-	409.16327	182.2
[M]+	388.18805	188.5
[M]-	388.18915	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19588

185.7

[M+Na]+

411.17782

191.4

[M-H]-

387.18132

187.5

[M+NH4]+

406.22242

191.8

[M+K]+

427.15176

190.8

[M+H-H2O]+

371.18586

181.2

[M+HCOO]-

433.18680

192.1

[M+CH3COO]-

447.20245

240.0

[M+Na-2H]-

409.16327

182.2

[M]+

388.18805

188.5

[M]-

388.18915

188.5

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

Gomisin-j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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