PubChemLite - 4-demethyl-6,7-demethylene-1-epipodophyllotoxin (C20H20O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)O)O)O

InChI

InChI=1S/C20H20O8/c1-26-14-3-8(4-15(27-2)19(14)24)16-9-5-12(21)13(22)6-10(9)18(23)11-7-28-20(25)17(11)16/h3-6,11,16-18,21-24H,7H2,1-2H3/t11-,16+,17-,18+/m0/s1

InChIKey

SMPCOLOECPREKW-HQKIHSOMSA-N

Compound name

(3aR,4S,9R,9aR)-4,6,7-trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-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]+	389.12308	185.9
[M+Na]+	411.10502	194.4
[M-H]-	387.10852	191.0
[M+NH4]+	406.14962	197.8
[M+K]+	427.07896	192.1
[M+H-H2O]+	371.11306	180.0
[M+HCOO]-	433.11400	198.2
[M+CH3COO]-	447.12965	216.5
[M+Na-2H]-	409.09047	185.4
[M]+	388.11525	189.3
[M]-	388.11635	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.12308

185.9

[M+Na]+

411.10502

194.4

[M-H]-

387.10852

191.0

[M+NH4]+

406.14962

197.8

[M+K]+

427.07896

192.1

[M+H-H2O]+

371.11306

180.0

[M+HCOO]-

433.11400

198.2

[M+CH3COO]-

447.12965

216.5

[M+Na-2H]-

409.09047

185.4

[M]+

388.11525

189.3

[M]-

388.11635

189.3

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

4-demethyl-6,7-demethylene-1-epipodophyllotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe