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
3
Annotation Hits

8
References

82
Patents

385.15253 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.159806 190.0
[M+Na]+ 408.141748 197.8
[M-H]- 384.145254 197.7
[M+NH4]+ 403.186353 201.8
[M+K]+ 424.115688 202.3
[M+H-H2O]+ 368.149790 187.2
[M+HCOO]- 430.150731 206.3
[M+CH3COO]- 444.166381 227.6
[M+Na-2H]- 406.127196 190.9
[M]+ 385.15198142 191.1
[M]- 385.15307858 191.1
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.