PubChemLite - Chembl487406 (C24H28O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC(C(=C)C)O)O)O)C(=O)C)O

InChI

InChI=1S/C24H28O9/c1-9(2)16(27)8-14-20(29)13(21(30)18(12(5)26)22(14)31)7-15-23(32)17(11(4)25)19(28)10(3)24(15)33-6/h16,27-32H,1,7-8H2,2-6H3

InChIKey

DHJHGMUZKYPKJU-UHFFFAOYSA-N

Compound name

1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone

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]+	461.18062	203.4
[M+Na]+	483.16256	209.4
[M-H]-	459.16606	203.4
[M+NH4]+	478.20716	208.5
[M+K]+	499.13650	207.5
[M+H-H2O]+	443.17060	196.6
[M+HCOO]-	505.17154	213.0
[M+CH3COO]-	519.18719	233.8
[M+Na-2H]-	481.14801	193.1
[M]+	460.17279	207.5
[M]-	460.17389	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18062

203.4

[M+Na]+

483.16256

209.4

[M-H]-

459.16606

203.4

[M+NH4]+

478.20716

208.5

[M+K]+

499.13650

207.5

[M+H-H2O]+

443.17060

196.6

[M+HCOO]-

505.17154

213.0

[M+CH3COO]-

519.18719

233.8

[M+Na-2H]-

481.14801

193.1

[M]+

460.17279

207.5

[M]-

460.17389

207.5

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

Chembl487406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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