PubChemLite - Podophyllotoxin impurity 5 (C21H22O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22O8/c1-26-15-4-9(5-16(27-2)20(15)28-3)17-10-6-13(22)14(23)7-11(10)19(24)12-8-29-21(25)18(12)17/h4-7,12,17-19,22-24H,8H2,1-3H3/t12-,17+,18-,19-/m0/s1

InChIKey

AIEQNTGIFXFNRB-BTINSWFASA-N

Compound name

(3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-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]+	403.13875	190.1
[M+Na]+	425.12069	198.6
[M-H]-	401.12419	196.4
[M+NH4]+	420.16529	202.1
[M+K]+	441.09463	196.8
[M+H-H2O]+	385.12873	183.7
[M+HCOO]-	447.12967	203.6
[M+CH3COO]-	461.14532	221.3
[M+Na-2H]-	423.10614	189.5
[M]+	402.13092	195.4
[M]-	402.13202	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13875

190.1

[M+Na]+

425.12069

198.6

[M-H]-

401.12419

196.4

[M+NH4]+

420.16529

202.1

[M+K]+

441.09463

196.8

[M+H-H2O]+

385.12873

183.7

[M+HCOO]-

447.12967

203.6

[M+CH3COO]-

461.14532

221.3

[M+Na-2H]-

423.10614

189.5

[M]+

402.13092

195.4

[M]-

402.13202

195.4

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

Podophyllotoxin impurity 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe