PubChemLite - 9-benzyloxy-3,8-dimethoxypterocarpan (C24H22O5)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)[C@@H]3[C@H](CO2)C4=CC(=C(C=C4O3)OCC5=CC=CC=C5)OC

InChI

InChI=1S/C24H22O5/c1-25-16-8-9-17-20(10-16)28-14-19-18-11-22(26-2)23(12-21(18)29-24(17)19)27-13-15-6-4-3-5-7-15/h3-12,19,24H,13-14H2,1-2H3/t19-,24-/m1/s1

InChIKey

OYZJMWNTTGTNBX-NTKDMRAZSA-N

Compound name

(6aS,11aS)-3,8-dimethoxy-9-phenylmethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene

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]+	391.15401	191.1
[M+Na]+	413.13595	199.2
[M-H]-	389.13945	201.7
[M+NH4]+	408.18055	204.4
[M+K]+	429.10989	197.1
[M+H-H2O]+	373.14399	182.4
[M+HCOO]-	435.14493	207.7
[M+CH3COO]-	449.16058	201.8
[M+Na-2H]-	411.12140	195.2
[M]+	390.14618	197.4
[M]-	390.14728	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.15401

191.1

[M+Na]+

413.13595

199.2

[M-H]-

389.13945

201.7

[M+NH4]+

408.18055

204.4

[M+K]+

429.10989

197.1

[M+H-H2O]+

373.14399

182.4

[M+HCOO]-

435.14493

207.7

[M+CH3COO]-

449.16058

201.8

[M+Na-2H]-

411.12140

195.2

[M]+

390.14618

197.4

[M]-

390.14728

197.4

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

9-benzyloxy-3,8-dimethoxypterocarpan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe