PubChemLite - Argenteane (C40H46O8)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C(=C3)OC)O)C4=C(C(=CC(=C4)CC(C)C(C)CC5=CC6=C(C=C5)OCO6)OC)O

InChI

InChI=1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3

InChIKey

CZIXJKXAQLINMJ-UHFFFAOYSA-N

Compound name

4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-[5-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol

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]+	655.32658	266.0
[M+Na]+	677.30852	267.0
[M-H]-	653.31202	279.7
[M+NH4]+	672.35312	264.3
[M+K]+	693.28246	268.9
[M+H-H2O]+	637.31656	258.3
[M+HCOO]-	699.31750	271.7
[M+CH3COO]-	713.33315	272.6
[M+Na-2H]-	675.29397	254.9
[M]+	654.31875	275.0
[M]-	654.31985	275.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.32658

266.0

[M+Na]+

677.30852

267.0

[M-H]-

653.31202

279.7

[M+NH4]+

672.35312

264.3

[M+K]+

693.28246

268.9

[M+H-H2O]+

637.31656

258.3

[M+HCOO]-

699.31750

271.7

[M+CH3COO]-

713.33315

272.6

[M+Na-2H]-

675.29397

254.9

[M]+

654.31875

275.0

[M]-

654.31985

275.0

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

Argenteane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe