CID 329990

Colchicine, o(sup 1)-demethyl-, acetate

Structural Information

Molecular Formula
C23H25NO7
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC(=O)C)OC)OC
InChI
InChI=1S/C23H25NO7/c1-12(25)24-17-8-6-14-10-20(29-4)22(30-5)23(31-13(2)26)21(14)15-7-9-19(28-3)18(27)11-16(15)17/h7,9-11,17H,6,8H2,1-5H3,(H,24,25)/t17-/m0/s1
InChIKey
SBVUNOWUVKHHCM-KRWDZBQOSA-N
Compound name
[(7S)-7-acetamido-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

427.16312 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.17040 197.8
[M+Na]+ 450.15234 203.4
[M+NH4]+ 445.19694 200.5
[M+K]+ 466.12628 201.6
[M-H]- 426.15584 197.9
[M+Na-2H]- 448.13779 198.0
[M]+ 427.16257 198.5
[M]- 427.16367 198.5
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