Pectachol (C26H34O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)C

InChI

InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3

InChIKey

QISGCNZPAGFKFT-UHFFFAOYSA-N

Compound name

7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-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]+	443.242806	205.3
[M+Na]+	465.224748	212.8
[M-H]-	441.228254	212.4
[M+NH4]+	460.269353	219.0
[M+K]+	481.198688	210.3
[M+H-H2O]+	425.232790	196.4
[M+HCOO]-	487.233731	216.1
[M+CH3COO]-	501.249381	233.6
[M+Na-2H]-	463.210196	206.1
[M]+	442.23498142	208.7
[M]-	442.23607858	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.242806

205.3

[M+Na]+

465.224748

212.8

[M-H]-

441.228254

212.4

[M+NH4]+

460.269353

219.0

[M+K]+

481.198688

210.3

[M+H-H2O]+

425.232790

196.4

[M+HCOO]-

487.233731

216.1

[M+CH3COO]-

501.249381

233.6

[M+Na-2H]-

463.210196

206.1

[M]+

442.23498142

208.7

[M]-

442.23607858

208.7

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

Pectachol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe