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]+ 587.227176 226.8
[M+Na]+ 609.209118 226.5
[M-H]- 585.212624 228.0
[M+NH4]+ 604.253723 222.0
[M+K]+ 625.183058 225.2
[M+H-H2O]+ 569.217160 215.5
[M+HCOO]- 631.218101 221.4
[M+CH3COO]- 645.233751 246.6
[M+Na-2H]- 607.194566 214.1
[M]+ 586.21935142 217.1
[M]- 586.22044858 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.