CID 10605

Demecolceine

Structural Information

Molecular Formula
C20H23NO5
SMILES
CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
InChI
InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)
InChIKey
ATWWYGQDYGSWQA-UHFFFAOYSA-N
Compound name
10-hydroxy-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

595
Patents

357.15762 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16490 184.7
[M+Na]+ 380.14684 191.5
[M+NH4]+ 375.19144 188.9
[M+K]+ 396.12078 188.7
[M-H]- 356.15034 185.9
[M+Na-2H]- 378.13229 186.3
[M]+ 357.15707 186.0
[M]- 357.15817 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe