Villosinol (C23H22O8)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O

InChI

InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3

InChIKey

JCJPVNDLAAXNEX-UHFFFAOYSA-N

Compound name

10,13-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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]+	427.138746	196.4
[M+Na]+	449.120688	205.2
[M-H]-	425.124194	203.1
[M+NH4]+	444.165293	208.9
[M+K]+	465.094628	205.0
[M+H-H2O]+	409.128730	190.1
[M+HCOO]-	471.129671	204.1
[M+CH3COO]-	485.145321	205.7
[M+Na-2H]-	447.106136	199.0
[M]+	426.13092142	202.5
[M]-	426.13201858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.138746

196.4

[M+Na]+

449.120688

205.2

[M-H]-

425.124194

203.1

[M+NH4]+

444.165293

208.9

[M+K]+

465.094628

205.0

[M+H-H2O]+

409.128730

190.1

[M+HCOO]-

471.129671

204.1

[M+CH3COO]-

485.145321

205.7

[M+Na-2H]-

447.106136

199.0

[M]+

426.13092142

202.5

[M]-

426.13201858

202.5

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

Villosinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe