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 223.5
[M+Na]+ 551.24002 224.9
[M-H]- 527.24352 224.3
[M+NH4]+ 546.28462 221.5
[M+K]+ 567.21396 220.5
[M+H-H2O]+ 511.24806 210.8
[M+HCOO]- 573.24900 219.3
[M+CH3COO]- 587.26465 224.7
[M+Na-2H]- 549.22547 210.8
[M]+ 528.25025 211.7
[M]- 528.25135 211.7
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.