PubChemLite - Chembl327380 (C38H30O10)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC4=C(C=C3)OCO4)C5=C(C6=C(C=C(C=C6OC)OC)C(=C5)C7=CC8=C(C=C7)OCO8)O)O

InChI

InChI=1S/C38H30O10/c1-41-21-11-25-23(19-5-7-29-31(9-19)47-17-45-29)15-27(37(39)35(25)33(13-21)43-3)28-16-24(20-6-8-30-32(10-20)48-18-46-30)26-12-22(42-2)14-34(44-4)36(26)38(28)40/h5-16,39-40H,17-18H2,1-4H3

InChIKey

KHNMXOQPMIJXOV-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8-dimethoxynaphthalen-2-yl]-6,8-dimethoxynaphthalen-1-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]+	647.19118	251.3
[M+Na]+	669.17312	259.4
[M-H]-	645.17662	269.1
[M+NH4]+	664.21772	252.2
[M+K]+	685.14706	262.2
[M+H-H2O]+	629.18116	241.9
[M+HCOO]-	691.18210	261.3
[M+CH3COO]-	705.19775	258.2
[M+Na-2H]-	667.15857	247.8
[M]+	646.18335	264.2
[M]-	646.18445	264.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.19118

251.3

[M+Na]+

669.17312

259.4

[M-H]-

645.17662

269.1

[M+NH4]+

664.21772

252.2

[M+K]+

685.14706

262.2

[M+H-H2O]+

629.18116

241.9

[M+HCOO]-

691.18210

261.3

[M+CH3COO]-

705.19775

258.2

[M+Na-2H]-

667.15857

247.8

[M]+

646.18335

264.2

[M]-

646.18445

264.2

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

Chembl327380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe