CID 10607

Podophyllotoxin

Structural Information

Molecular Formula
C22H22O8
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

compound 2d structure
10
Annotation Hits

10721
References

60057
Patents

414.13147 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.