PubChemLite - Podophyllotoxone (C22H20O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

InChI

InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1

InChIKey

ISCQYPPCSYRZOT-BKTGTZMESA-N

Compound name

(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione

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]+	413.12308	191.0
[M+Na]+	435.10502	200.3
[M-H]-	411.10852	203.1
[M+NH4]+	430.14962	204.3
[M+K]+	451.07896	201.0
[M+H-H2O]+	395.11306	186.2
[M+HCOO]-	457.11400	206.0
[M+CH3COO]-	471.12965	202.6
[M+Na-2H]-	433.09047	191.4
[M]+	412.11525	199.9
[M]-	412.11635	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.12308

191.0

[M+Na]+

435.10502

200.3

[M-H]-

411.10852

203.1

[M+NH4]+

430.14962

204.3

[M+K]+

451.07896

201.0

[M+H-H2O]+

395.11306

186.2

[M+HCOO]-

457.11400

206.0

[M+CH3COO]-

471.12965

202.6

[M+Na-2H]-

433.09047

191.4

[M]+

412.11525

199.9

[M]-

412.11635

199.9

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

Podophyllotoxone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe