PubChemLite - Podophyllotoxin glucoside (C28H32O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3

InChIKey

NXVJTGLCCSFGAT-UHFFFAOYSA-N

Compound name

5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	577.19155	227.0
[M+Na]+	599.17349	243.0
[M-H]-	575.17699	237.0
[M+NH4]+	594.21809	228.9
[M+K]+	615.14743	234.8
[M+H-H2O]+	559.18153	222.3
[M+HCOO]-	621.18247	243.9
[M+CH3COO]-	635.19812	255.3
[M+Na-2H]-	597.15894	255.1
[M]+	576.18372	246.4
[M]-	576.18482	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.19155

227.0

[M+Na]+

599.17349

243.0

[M-H]-

575.17699

237.0

[M+NH4]+

594.21809

228.9

[M+K]+

615.14743

234.8

[M+H-H2O]+

559.18153

222.3

[M+HCOO]-

621.18247

243.9

[M+CH3COO]-

635.19812

255.3

[M+Na-2H]-

597.15894

255.1

[M]+

576.18372

246.4

[M]-

576.18482

246.4

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

Podophyllotoxin glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe