PubChemLite - 5'-hydroxycastavinol (C26H30O14)

Structural Information

Molecular Formula

SMILES

CC(=O)C1(C2C(C(O1)(OC3=CC(=CC(=C23)O)O)C4=CC(=C(C(=C4)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O)C

InChI

InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3

InChIKey

ADFRCNLBRJARNV-UHFFFAOYSA-N

Compound name

1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]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]+	567.17088	223.2
[M+Na]+	589.15282	226.8
[M-H]-	565.15632	220.2
[M+NH4]+	584.19742	224.9
[M+K]+	605.12676	225.4
[M+H-H2O]+	549.16086	216.5
[M+HCOO]-	611.16180	227.1
[M+CH3COO]-	625.17745	231.4
[M+Na-2H]-	587.13827	242.9
[M]+	566.16305	231.3
[M]-	566.16415	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.17088

223.2

[M+Na]+

589.15282

226.8

[M-H]-

565.15632

220.2

[M+NH4]+

584.19742

224.9

[M+K]+

605.12676

225.4

[M+H-H2O]+

549.16086

216.5

[M+HCOO]-

611.16180

227.1

[M+CH3COO]-

625.17745

231.4

[M+Na-2H]-

587.13827

242.9

[M]+

566.16305

231.3

[M]-

566.16415

231.3

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

5'-hydroxycastavinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe