CID 118753123

7b38o293hc

Structural Information

Molecular Formula
C24H32F2N6O9
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=CC=N5
InChI
InChI=1S/C24H32F2N6O9/c25-24(26)2-5-31(12-24)19(36)14-10-13(29-6-8-30(9-7-29)22-27-3-1-4-28-22)11-32(14)23(39)41-21-17(35)15(33)16(34)18(40-21)20(37)38/h1,3-4,13-18,21,33-35H,2,5-12H2,(H,37,38)/t13-,14-,15-,16-,17+,18-,21-/m0/s1
InChIKey
WJFYIIZQOWPJRA-LPRKUSKOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-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

586.2199 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.22718 226.8
[M+Na]+ 609.20912 226.5
[M-H]- 585.21262 228.0
[M+NH4]+ 604.25372 222.0
[M+K]+ 625.18306 225.2
[M+H-H2O]+ 569.21716 215.5
[M+HCOO]- 631.21810 221.4
[M+CH3COO]- 645.23375 246.6
[M+Na-2H]- 607.19457 214.1
[M]+ 586.21935 217.1
[M]- 586.22045 217.1
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.