PubChemLite - Villol (C23H22O9)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=C(C3=C2OC4C(OC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)O

InChI

InChI=1S/C23H22O9/c1-9(2)13-5-10-14(30-13)7-12(24)18-19(10)32-21-22(26)31-15-8-17(29-4)16(28-3)6-11(15)23(21,27)20(18)25/h6-8,13,21-22,24,26-27H,1,5H2,2-4H3

InChIKey

CDZUQIFWCXAIFB-UHFFFAOYSA-N

Compound name

10,13,21-trihydroxy-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]+	443.13365	199.4
[M+Na]+	465.11559	208.1
[M-H]-	441.11909	205.1
[M+NH4]+	460.16019	210.7
[M+K]+	481.08953	208.4
[M+H-H2O]+	425.12363	193.6
[M+HCOO]-	487.12457	205.6
[M+CH3COO]-	501.14022	208.2
[M+Na-2H]-	463.10104	201.6
[M]+	442.12582	205.9
[M]-	442.12692	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.13365

199.4

[M+Na]+

465.11559

208.1

[M-H]-

441.11909

205.1

[M+NH4]+

460.16019

210.7

[M+K]+

481.08953

208.4

[M+H-H2O]+

425.12363

193.6

[M+HCOO]-

487.12457

205.6

[M+CH3COO]-

501.14022

208.2

[M+Na-2H]-

463.10104

201.6

[M]+

442.12582

205.9

[M]-

442.12692

205.9

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

Villol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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