CID 124201672

Linagliptin impurity k

Structural Information

Molecular Formula
C25H29BrN8O2
SMILES
CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4C/C=C(/C)\Br)N5CCC[C@H](C5)N)N(C3=O)C
InChI
InChI=1S/C25H29BrN8O2/c1-15(26)10-12-33-21-22(30-24(33)32-11-6-7-17(27)13-32)31(3)25(36)34(23(21)35)14-20-28-16(2)18-8-4-5-9-19(18)29-20/h4-5,8-10,17H,6-7,11-14,27H2,1-3H3/b15-10-/t17-/m1/s1
InChIKey
KOVUTSTYXMWMHQ-XBNGYDHASA-N
Compound name
8-[(3R)-3-aminopiperidin-1-yl]-7-[(Z)-3-bromobut-2-enyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.15967 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.16695 230.8
[M+Na]+ 575.14889 236.0
[M+NH4]+ 570.19349 230.8
[M+K]+ 591.12283 236.2
[M-H]- 551.15239 231.8
[M+Na-2H]- 573.13434 230.6
[M]+ 552.15912 230.5
[M]- 552.16022 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.