CID 118753098

Chembl3526644

Structural Information

Molecular Formula
C23H32F2N6O8
SMILES
C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)C4=NC=C(C=N4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C23H32F2N6O8/c24-23(25)1-2-31(11-23)19(35)14-7-12(8-26-14)29-3-5-30(6-4-29)22-27-9-13(10-28-22)38-21-17(34)15(32)16(33)18(39-21)20(36)37/h9-10,12,14-18,21,26,32-34H,1-8,11H2,(H,36,37)/t12-,14-,15-,16-,17+,18-,21+/m0/s1
InChIKey
OFCOQPDZTSRMKF-OGEQHTNRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyrimidin-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.225 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.23228 227.5
[M+Na]+ 581.21422 229.5
[M+NH4]+ 576.25882 226.4
[M+K]+ 597.18816 233.1
[M-H]- 557.21772 224.9
[M+Na-2H]- 579.19967 224.7
[M]+ 558.22445 225.9
[M]- 558.22555 225.9
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.