CID 15958167

Chembl585102

Structural Information

Molecular Formula
C25H30FN5O3
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CCCCN)C(=O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H30FN5O3/c26-18-11-9-16(10-12-18)19-14-28-23-20(24(32)30-21(25(33)34)8-4-5-13-27)15-29-31(23)22(19)17-6-2-1-3-7-17/h9-12,14-15,17,21H,1-8,13,27H2,(H,30,32)(H,33,34)/t21-/m0/s1
InChIKey
QGQUJUBXBHNOOC-NRFANRHFSA-N
Compound name
(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

467.23328 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.24056 210.4
[M+Na]+ 490.22250 212.9
[M-H]- 466.22600 213.3
[M+NH4]+ 485.26710 214.7
[M+K]+ 506.19644 206.6
[M+H-H2O]+ 450.23054 198.0
[M+HCOO]- 512.23148 222.7
[M+CH3COO]- 526.24713 238.6
[M+Na-2H]- 488.20795 207.3
[M]+ 467.23273 206.3
[M]- 467.23383 206.3
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.