PubChemLite - 5-methoxypodophyllotoxin (C23H24O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=C(C5=C(C=C24)OCO5)OC)O

InChI

InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12-,16+,17-,19+/m0/s1

InChIKey

PDQAOYGENRRPQO-UXDKQJBESA-N

Compound name

(5R,5aR,8aR,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-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]+	445.14931	199.3
[M+Na]+	467.13125	207.8
[M-H]-	443.13475	210.2
[M+NH4]+	462.17585	210.8
[M+K]+	483.10519	209.1
[M+H-H2O]+	427.13929	194.7
[M+HCOO]-	489.14023	212.3
[M+CH3COO]-	503.15588	232.8
[M+Na-2H]-	465.11670	198.7
[M]+	444.14148	209.5
[M]-	444.14258	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14931

199.3

[M+Na]+

467.13125

207.8

[M-H]-

443.13475

210.2

[M+NH4]+

462.17585

210.8

[M+K]+

483.10519

209.1

[M+H-H2O]+

427.13929

194.7

[M+HCOO]-

489.14023

212.3

[M+CH3COO]-

503.15588

232.8

[M+Na-2H]-

465.11670

198.7

[M]+

444.14148

209.5

[M]-

444.14258

209.5

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

5-methoxypodophyllotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe