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	223.0
[M+Na]+	589.15282	223.0
[M+NH4]+	584.19742	222.4
[M+K]+	605.12676	228.8
[M-H]-	565.15632	215.9
[M+Na-2H]-	587.13827	236.8
[M]+	566.16305	220.4
[M]-	566.16415	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.17088

223.0

[M+Na]+

589.15282

223.0

[M+NH4]+

584.19742

222.4

[M+K]+

605.12676

228.8

[M-H]-

565.15632

215.9

[M+Na-2H]-

587.13827

236.8

[M]+

566.16305

220.4

[M]-

566.16415

220.4

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