PubChemLite - Dimericconiferylacetate (C24H26O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1

InChIKey

TYXVTGSQLKCKCF-FDTLDTTQSA-N

Compound name

[(E)-3-[(2S,3R)-3-(acetyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate

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]+	443.17006	203.8
[M+Na]+	465.15200	210.3
[M-H]-	441.15550	211.0
[M+NH4]+	460.19660	214.1
[M+K]+	481.12594	209.1
[M+H-H2O]+	425.16004	196.3
[M+HCOO]-	487.16098	221.3
[M+CH3COO]-	501.17663	229.5
[M+Na-2H]-	463.13745	201.1
[M]+	442.16223	213.5
[M]-	442.16333	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17006

203.8

[M+Na]+

465.15200

210.3

[M-H]-

441.15550

211.0

[M+NH4]+

460.19660

214.1

[M+K]+

481.12594

209.1

[M+H-H2O]+

425.16004

196.3

[M+HCOO]-

487.16098

221.3

[M+CH3COO]-

501.17663

229.5

[M+Na-2H]-

463.13745

201.1

[M]+

442.16223

213.5

[M]-

442.16333

213.5

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

Dimericconiferylacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe