CID 118753347

Chembl3527573

Structural Information

Molecular Formula
C24H32F2N6O10
SMILES
C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N4CCN(CC4)C5=NC=C(C=N5)O
InChI
InChI=1S/C24H32F2N6O10/c25-24(26)1-2-31(11-24)19(37)14-7-12(29-3-5-30(6-4-29)22-27-8-13(33)9-28-22)10-32(14)23(40)42-21-17(36)15(34)16(35)18(41-21)20(38)39/h8-9,12,14-18,21,33-36H,1-7,10-11H2,(H,38,39)/t12-,14-,15-,16-,17+,18-,21-/m0/s1
InChIKey
FQROQANSKAURFV-AKCVAETKSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]pyrrolidine-1-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2148 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.22208 219.0
[M+Na]+ 625.20402 220.2
[M-H]- 601.20752 208.4
[M+NH4]+ 620.24862 216.7
[M+K]+ 641.17796 214.0
[M+H-H2O]+ 585.21206 200.3
[M+HCOO]- 647.21300 218.8
[M+CH3COO]- 661.22865 249.2
[M+Na-2H]- 623.18947 218.9
[M]+ 602.21425 221.1
[M]- 602.21535 221.1
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.