PubChemLite - Malaferin c (C25H22O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C25H22O9/c1-32-22-8-13(2-5-18(22)28)3-7-24(31)33-23-12-16-19(29)10-15(26)11-21(16)34-25(23)14-4-6-17(27)20(30)9-14/h2-11,23,25-30H,12H2,1H3/b7-3+/t23-,25-/m1/s1

InChIKey

LVTOMVMZKATNOW-LJXLSVORSA-N

Compound name

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	467.13365	208.2
[M+Na]+	489.11559	213.7
[M-H]-	465.11909	213.4
[M+NH4]+	484.16019	212.2
[M+K]+	505.08953	211.4
[M+H-H2O]+	449.12363	198.4
[M+HCOO]-	511.12457	218.8
[M+CH3COO]-	525.14022	228.0
[M+Na-2H]-	487.10104	206.7
[M]+	466.12582	209.9
[M]-	466.12692	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13365

208.2

[M+Na]+

489.11559

213.7

[M-H]-

465.11909

213.4

[M+NH4]+

484.16019

212.2

[M+K]+

505.08953

211.4

[M+H-H2O]+

449.12363

198.4

[M+HCOO]-

511.12457

218.8

[M+CH3COO]-

525.14022

228.0

[M+Na-2H]-

487.10104

206.7

[M]+

466.12582

209.9

[M]-

466.12692

209.9

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

Malaferin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe