CID 154663238

Ntq1062

Structural Information

Molecular Formula
C25H31ClN6O2
SMILES
C[C@@H]1CC(=O)NC2=C1C(=NC=N2)N3CCN([C@H]4[C@@H]3C4)C(=O)[C@H](CNC(C)C)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H31ClN6O2/c1-14(2)27-12-18(16-4-6-17(26)7-5-16)25(34)32-9-8-31(19-11-20(19)32)24-22-15(3)10-21(33)30-23(22)28-13-29-24/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,33)/t15-,18-,19+,20-/m1/s1
InChIKey
RXNPEQZHMGFNAY-GEALJGNFSA-N
Compound name
(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2565
Patents

482.2197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.22698 213.3
[M+Na]+ 505.20892 227.4
[M+NH4]+ 500.25352 219.0
[M+K]+ 521.18286 221.9
[M-H]- 481.21242 223.1
[M+Na-2H]- 503.19437 218.8
[M]+ 482.21915 219.2
[M]- 482.22025 219.2
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