PubChemLite - Silandrin hplc (C25H22O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

InChI

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

InChIKey

CRPGUMMYQABYES-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-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]+	467.13365	210.7
[M+Na]+	489.11559	217.4
[M-H]-	465.11909	219.5
[M+NH4]+	484.16019	213.9
[M+K]+	505.08953	217.5
[M+H-H2O]+	449.12363	200.2
[M+HCOO]-	511.12457	218.3
[M+CH3COO]-	525.14022	217.9
[M+Na-2H]-	487.10104	211.9
[M]+	466.12582	213.4
[M]-	466.12692	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13365

210.7

[M+Na]+

489.11559

217.4

[M-H]-

465.11909

219.5

[M+NH4]+

484.16019

213.9

[M+K]+

505.08953

217.5

[M+H-H2O]+

449.12363

200.2

[M+HCOO]-

511.12457

218.3

[M+CH3COO]-

525.14022

217.9

[M+Na-2H]-

487.10104

211.9

[M]+

466.12582

213.4

[M]-

466.12692

213.4

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

Silandrin hplc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe