CID 118753339

T71m9hvh8x

Structural Information

Molecular Formula
C23H34F2N6O6
SMILES
C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N4CCN(CC4)C5=NC=CC=N5
InChI
InChI=1S/C23H34F2N6O6/c24-23(25)2-5-30(13-23)20(36)15-10-14(28-6-8-29(9-7-28)22-26-3-1-4-27-22)11-31(15)21-19(35)18(34)17(33)16(12-32)37-21/h1,3-4,14-19,21,32-35H,2,5-13H2/t14-,15-,16+,17+,18-,19+,21+/m0/s1
InChIKey
XEPYKZIDLULSRS-OXZOJPPVSA-N
Compound name
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.2508 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.25808 226.4
[M+Na]+ 551.24002 230.2
[M+NH4]+ 546.28462 227.1
[M+K]+ 567.21396 231.5
[M-H]- 527.24352 225.4
[M+Na-2H]- 549.22547 224.8
[M]+ 528.25025 225.7
[M]- 528.25135 225.7
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.