CID 171656297

Blu-808

Structural Information

Molecular Formula
C27H28FN9O2
SMILES
CC1=CC(=C(C=C1NC(=O)C2=C3C=C(C=CN3N=C2)C4=CN(N=C4C)CC(C)(C)O)C5=NN(N=N5)C6CC6)F
InChI
InChI=1S/C27H28FN9O2/c1-15-9-22(28)19(25-31-34-37(33-25)18-5-6-18)11-23(15)30-26(38)20-12-29-36-8-7-17(10-24(20)36)21-13-35(32-16(21)2)14-27(3,4)39/h7-13,18,39H,5-6,14H2,1-4H3,(H,30,38)
InChIKey
BLLAWEQQWJMFSV-UHFFFAOYSA-N
Compound name
N-[5-(2-cyclopropyltetrazol-5-yl)-4-fluoro-2-methylphenyl]-5-[1-(2-hydroxy-2-methylpropyl)-3-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

529.235 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24228 235.1
[M+Na]+ 552.22422 247.0
[M-H]- 528.22772 243.2
[M+NH4]+ 547.26882 232.0
[M+K]+ 568.19816 235.6
[M+H-H2O]+ 512.23226 225.1
[M+HCOO]- 574.23320 248.3
[M+CH3COO]- 588.24885 240.5
[M+Na-2H]- 550.20967 229.5
[M]+ 529.23445 242.0
[M]- 529.23555 242.0
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.