CID 541033

2-demethylcolchicine-d3

Structural Information

Molecular Formula
C21H23NO6
SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
InChI
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)
InChIKey
DPOVAJCRYIUTBD-UHFFFAOYSA-N
Compound name
N-(2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

67
Patents

385.15253 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15981 189.7
[M+Na]+ 408.14175 195.7
[M+NH4]+ 403.18635 193.1
[M+K]+ 424.11569 193.6
[M-H]- 384.14525 190.2
[M+Na-2H]- 406.12720 190.5
[M]+ 385.15198 190.6
[M]- 385.15308 190.6
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