CID 5281818

Casimiroedine

Structural Information

Molecular Formula
C21H27N3O6
SMILES
CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
InChIKey
CSFQQZOIHVWGMN-BBAXEOEJSA-N
Compound name
(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

417.18997 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19725 201.0
[M+Na]+ 440.17919 208.8
[M+NH4]+ 435.22379 203.4
[M+K]+ 456.15313 208.1
[M-H]- 416.18269 203.0
[M+Na-2H]- 438.16464 202.2
[M]+ 417.18942 202.0
[M]- 417.19052 202.0
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