PubChemLite - Podophyllotoxin (C22H22O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

InChIKey

YJGVMLPVUAXIQN-XVVDYKMHSA-N

Compound name

(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-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]+	415.13875	192.1
[M+Na]+	437.12069	200.7
[M-H]-	413.12419	203.0
[M+NH4]+	432.16529	204.8
[M+K]+	453.09463	201.3
[M+H-H2O]+	397.12873	187.6
[M+HCOO]-	459.12967	205.5
[M+CH3COO]-	473.14532	203.0
[M+Na-2H]-	435.10614	192.3
[M]+	414.13092	200.2
[M]-	414.13202	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13875

192.1

[M+Na]+

437.12069

200.7

[M-H]-

413.12419

203.0

[M+NH4]+

432.16529

204.8

[M+K]+

453.09463

201.3

[M+H-H2O]+

397.12873

187.6

[M+HCOO]-

459.12967

205.5

[M+CH3COO]-

473.14532

203.0

[M+Na-2H]-

435.10614

192.3

[M]+

414.13092

200.2

[M]-

414.13202

200.2

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

Podophyllotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe