CID 453141

N-deacetyl-1,2,3-demethylisocolchiceine

Structural Information

Molecular Formula
C16H15NO5
SMILES
C1CC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C3[C@H]1N)O)O)O)O
InChI
InChI=1S/C16H15NO5/c17-10-3-1-7-5-13(20)15(21)16(22)14(7)8-2-4-11(18)12(19)6-9(8)10/h2,4-6,10,20-22H,1,3,17H2,(H,18,19)/t10-/m0/s1
InChIKey
MNJZTCDGAVEFIT-JTQLQIEISA-N
Compound name
(7S)-7-amino-1,2,3,10-tetrahydroxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

94
Patents

301.09503 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 170.9
[M+Na]+ 324.084248 179.5
[M-H]- 300.087754 175.7
[M+NH4]+ 319.128853 183.7
[M+K]+ 340.058188 182.4
[M+H-H2O]+ 284.092290 169.1
[M+HCOO]- 346.093231 185.0
[M+CH3COO]- 360.108881 180.0
[M+Na-2H]- 322.069696 172.7
[M]+ 301.09448142 165.8
[M]- 301.09557858 165.8
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