PubChemLite - 5'-demethoxydeoxypodophyllotoxin (C21H20O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC

InChI

InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1

InChIKey

MKWAWTRNIPHOLB-SVIJTADQSA-N

Compound name

(5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-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]+	369.13326	181.9
[M+Na]+	391.11520	190.4
[M-H]-	367.11870	193.5
[M+NH4]+	386.15980	196.9
[M+K]+	407.08914	190.2
[M+H-H2O]+	351.12324	176.9
[M+HCOO]-	413.12418	197.0
[M+CH3COO]-	427.13983	193.6
[M+Na-2H]-	389.10065	183.3
[M]+	368.12543	187.5
[M]-	368.12653	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.13326

181.9

[M+Na]+

391.11520

190.4

[M-H]-

367.11870

193.5

[M+NH4]+

386.15980

196.9

[M+K]+

407.08914

190.2

[M+H-H2O]+

351.12324

176.9

[M+HCOO]-

413.12418

197.0

[M+CH3COO]-

427.13983

193.6

[M+Na-2H]-

389.10065

183.3

[M]+

368.12543

187.5

[M]-

368.12653

187.5

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

5'-demethoxydeoxypodophyllotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe