PubChemLite - Isopomiferin dimethyl ether (C27H28O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C3C(=C4C(=C2O1)C(=O)C(=CO4)C5=CC(=C(C=C5)OC)OC)C=CC(O3)(C)C)C

InChI

InChI=1S/C27H28O6/c1-26(2)11-9-16-23(32-26)17-10-12-27(3,4)33-25(17)21-22(28)18(14-31-24(16)21)15-7-8-19(29-5)20(13-15)30-6/h7-9,11,13-14H,10,12H2,1-6H3

InChIKey

MIELJMQQHAVDFQ-UHFFFAOYSA-N

Compound name

5-(3,4-dimethoxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13,17-pentaen-6-one

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]+	449.19588	209.4
[M+Na]+	471.17782	220.3
[M-H]-	447.18132	221.2
[M+NH4]+	466.22242	221.7
[M+K]+	487.15176	220.4
[M+H-H2O]+	431.18586	197.9
[M+HCOO]-	493.18680	221.5
[M+CH3COO]-	507.20245	219.6
[M+Na-2H]-	469.16327	214.5
[M]+	448.18805	217.8
[M]-	448.18915	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19588

209.4

[M+Na]+

471.17782

220.3

[M-H]-

447.18132

221.2

[M+NH4]+

466.22242

221.7

[M+K]+

487.15176

220.4

[M+H-H2O]+

431.18586

197.9

[M+HCOO]-

493.18680

221.5

[M+CH3COO]-

507.20245

219.6

[M+Na-2H]-

469.16327

214.5

[M]+

448.18805

217.8

[M]-

448.18915

217.8

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

Isopomiferin dimethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe