PubChemLite - Pakyonol (C29H26O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(CCC3=CC(=CC=C3)OC4=C(C=C(CCC5=CC=C(O2)C=C5)C=C4)O)C=C1

InChI

InChI=1S/C29H26O4/c1-31-28-16-12-23-8-7-21-3-2-4-25(17-21)33-27-15-11-22(18-26(27)30)6-5-20-9-13-24(14-10-20)32-29(28)19-23/h2-4,9-19,30H,5-8H2,1H3

InChIKey

ACTNIVURBGOQCE-UHFFFAOYSA-N

Compound name

4-methoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3,5,7(30),10(29),11,13,16,18,22,25,27-dodecaen-17-ol

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]+	439.19038	201.1
[M+Na]+	461.17232	194.4
[M-H]-	437.17582	184.9
[M+NH4]+	456.21692	206.8
[M+K]+	477.14626	197.5
[M+H-H2O]+	421.18036	196.6
[M+HCOO]-	483.18130	193.6
[M+CH3COO]-	497.19695	198.6
[M+Na-2H]-	459.15777	207.7
[M]+	438.18255	200.7
[M]-	438.18365	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.19038

201.1

[M+Na]+

461.17232

194.4

[M-H]-

437.17582

184.9

[M+NH4]+

456.21692

206.8

[M+K]+

477.14626

197.5

[M+H-H2O]+

421.18036

196.6

[M+HCOO]-

483.18130

193.6

[M+CH3COO]-

497.19695

198.6

[M+Na-2H]-

459.15777

207.7

[M]+

438.18255

200.7

[M]-

438.18365

200.7

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

Pakyonol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe