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 223.7
[M+Na]+ 581.21422 223.8
[M-H]- 557.21772 223.6
[M+NH4]+ 576.25882 219.5
[M+K]+ 597.18816 220.8
[M+H-H2O]+ 541.22226 212.1
[M+HCOO]- 603.22320 217.7
[M+CH3COO]- 617.23885 240.5
[M+Na-2H]- 579.19967 211.2
[M]+ 558.22445 212.1
[M]- 558.22555 212.1
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.