CID 24875061

Schembl13116864

Structural Information

Molecular Formula
C24H21FN8O3
SMILES
C1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3N4C=CN=N4)F)N5C(CC5=O)C6=CC=CC=C6
InChI
InChI=1S/C24H21FN8O3/c25-17-14-27-23(32-7-6-28-29-32)21-20(17)16(13-26-21)22(35)24(36)30-8-10-31(11-9-30)33-18(12-19(33)34)15-4-2-1-3-5-15/h1-7,13-14,18,26H,8-12H2
InChIKey
WWIHVCJCTOTWGN-UHFFFAOYSA-N
Compound name
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-oxo-4-phenylazetidin-1-yl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

488.17206 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17934 212.9
[M+Na]+ 511.16128 218.4
[M-H]- 487.16478 217.3
[M+NH4]+ 506.20588 206.2
[M+K]+ 527.13522 213.2
[M+H-H2O]+ 471.16932 193.3
[M+HCOO]- 533.17026 218.3
[M+CH3COO]- 547.18591 216.7
[M+Na-2H]- 509.14673 206.3
[M]+ 488.17151 217.2
[M]- 488.17261 217.2
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.