CID 118753279

Chembl3527230

Structural Information

Molecular Formula
C23H34F2N6O7
SMILES
C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N4CCN(CC4)C5=NC=C(C=N5)O
InChI
InChI=1S/C23H34F2N6O7/c24-23(25)1-2-30(12-23)20(37)15-7-13(10-31(15)21-19(36)18(35)17(34)16(11-32)38-21)28-3-5-29(6-4-28)22-26-8-14(33)9-27-22/h8-9,13,15-19,21,32-36H,1-7,10-12H2/t13-,15-,16+,17+,18-,19+,21+/m0/s1
InChIKey
ONLWTLFZJOTQDB-XABKIJIISA-N
Compound name
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.2457 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.25298 226.3
[M+Na]+ 567.23492 227.7
[M-H]- 543.23842 226.3
[M+NH4]+ 562.27952 223.2
[M+K]+ 583.20886 223.6
[M+H-H2O]+ 527.24296 214.4
[M+HCOO]- 589.24390 220.8
[M+CH3COO]- 603.25955 227.0
[M+Na-2H]- 565.22037 213.2
[M]+ 544.24515 214.8
[M]- 544.24625 214.8
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

No patent data available for this compound.