CID 453142

N-trifluoroacetyl-n-deacetyl-1,2,3-demethylisocolchiceine

Structural Information

Molecular Formula
C18H14F3NO6
SMILES
C1CC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C3[C@H]1NC(=O)C(F)(F)F)O)O)O)O
InChI
InChI=1S/C18H14F3NO6/c19-18(20,21)17(28)22-10-3-1-7-5-13(25)15(26)16(27)14(7)8-2-4-11(23)12(24)6-9(8)10/h2,4-6,10,25-27H,1,3H2,(H,22,28)(H,23,24)/t10-/m0/s1
InChIKey
NFYKADOLBDURBY-JTQLQIEISA-N
Compound name
2,2,2-trifluoro-N-[(7S)-1,2,3,10-tetrahydroxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.07733 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08461 179.2
[M+Na]+ 420.06655 187.4
[M-H]- 396.07005 181.2
[M+NH4]+ 415.11115 189.1
[M+K]+ 436.04049 191.3
[M+H-H2O]+ 380.07459 175.7
[M+HCOO]- 442.07553 189.3
[M+CH3COO]- 456.09118 222.0
[M+Na-2H]- 418.05200 180.7
[M]+ 397.07678 172.7
[M]- 397.07788 172.7
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

No patent data available for this compound.