CID 132200405

Pf-06939999

Structural Information

Molecular Formula
C22H23F3N4O3
SMILES
CC1=C2C=CN(C2=NC=N1)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OC4=C5CNCCC5=C(C(=C4)C(F)F)F
InChI
InChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17+,19+,20-/m1/s1
InChIKey
HBGHQRGHFNTSDP-DJABAAGCSA-N
Compound name
(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

116
Patents

448.1722 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17948 205.7
[M+Na]+ 471.16142 214.4
[M+NH4]+ 466.20602 208.7
[M+K]+ 487.13536 213.0
[M-H]- 447.16492 203.6
[M+Na-2H]- 469.14687 205.6
[M]+ 448.17165 205.8
[M]- 448.17275 205.8
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

patents stripe