CID 53344620

Pf-956980

Structural Information

Molecular Formula
C18H26N6O
SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CCCC4
InChI
InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKey
RONMOMUOZGIDET-HIFRSBDPSA-N
Compound name
[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

19
Patents

342.2168 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22408 180.9
[M+Na]+ 365.20602 190.8
[M+NH4]+ 360.25062 186.7
[M+K]+ 381.17996 189.5
[M-H]- 341.20952 183.4
[M+Na-2H]- 363.19147 185.6
[M]+ 342.21625 182.5
[M]- 342.21735 182.5
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