PubChemLite - 1'',2''-dihydro-o-methylcyclopomiferin (C26H28O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C3C(=C4C(=C2O1)CCC(O4)(C)C)C(=O)C(=CO3)C5=CC(=C(C=C5)O)OC)C

InChI

InChI=1S/C26H28O6/c1-25(2)10-8-15-22(31-25)16-9-11-26(3,4)32-24(16)20-21(28)17(13-30-23(15)20)14-6-7-18(27)19(12-14)29-5/h6-7,12-13,27H,8-11H2,1-5H3

InChIKey

RMFBGIVQEFNLAE-UHFFFAOYSA-N

Compound name

5-(4-hydroxy-3-methoxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13-tetraen-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]+	437.19588	205.8
[M+Na]+	459.17782	215.9
[M-H]-	435.18132	216.1
[M+NH4]+	454.22242	217.9
[M+K]+	475.15176	215.4
[M+H-H2O]+	419.18586	195.1
[M+HCOO]-	481.18680	215.4
[M+CH3COO]-	495.20245	215.3
[M+Na-2H]-	457.16327	210.3
[M]+	436.18805	211.0
[M]-	436.18915	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19588

205.8

[M+Na]+

459.17782

215.9

[M-H]-

435.18132

216.1

[M+NH4]+

454.22242

217.9

[M+K]+

475.15176

215.4

[M+H-H2O]+

419.18586

195.1

[M+HCOO]-

481.18680

215.4

[M+CH3COO]-

495.20245

215.3

[M+Na-2H]-

457.16327

210.3

[M]+

436.18805

211.0

[M]-

436.18915

211.0

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

1'',2''-dihydro-o-methylcyclopomiferin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe