CID 9914993

Flopristin

Structural Information

Molecular Formula
C28H38FN3O6
SMILES
C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](CC2=NC(=CO2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)O)/C
InChI
InChI=1S/C28H38FN3O6/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-37-25)27(35)32-12-6-8-23(32)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1
InChIKey
DFSJQGCLWZVMOD-IQIMCDJDSA-N
Compound name
(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

151
Patents

531.2745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.28178 224.1
[M+Na]+ 554.26372 230.7
[M+NH4]+ 549.30832 225.0
[M+K]+ 570.23766 231.7
[M-H]- 530.26722 224.9
[M+Na-2H]- 552.24917 219.9
[M]+ 531.27395 224.3
[M]- 531.27505 224.3
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