(+)-5'-demethoxyepiexcelsin (C21H20O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@H]([C@H]4CO3)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1

InChIKey

FHVJDYZMZCJFRZ-WZBLMQSHSA-N

Compound name

6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole

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]+	385.128176	178.7
[M+Na]+	407.110118	186.4
[M-H]-	383.113624	195.1
[M+NH4]+	402.154723	192.0
[M+K]+	423.084058	190.1
[M+H-H2O]+	367.118160	180.9
[M+HCOO]-	429.119101	192.5
[M+CH3COO]-	443.134751	191.1
[M+Na-2H]-	405.095566	177.1
[M]+	384.12035142	186.0
[M]-	384.12144858	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.128176

178.7

[M+Na]+

407.110118

186.4

[M-H]-

383.113624

195.1

[M+NH4]+

402.154723

192.0

[M+K]+

423.084058

190.1

[M+H-H2O]+

367.118160

180.9

[M+HCOO]-

429.119101

192.5

[M+CH3COO]-

443.134751

191.1

[M+Na-2H]-

405.095566

177.1

[M]+

384.12035142

186.0

[M]-

384.12144858

186.0

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

(+)-5'-demethoxyepiexcelsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe