CID 15958786

Schembl2629095

Structural Information

Molecular Formula
C26H24FN7O4
SMILES
CN(C)C(=O)C1=CC(=NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F
InChI
InChI=1S/C26H24FN7O4/c1-32(2)25(37)19-12-18(30-31-19)21-22-20(17(27)14-29-21)16(13-28-22)23(35)26(38)34-10-8-33(9-11-34)24(36)15-6-4-3-5-7-15/h3-7,12-14,28H,8-11H2,1-2H3,(H,30,31)
InChIKey
OUDOUURDHJHJKX-UHFFFAOYSA-N
Compound name
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

517.1874 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.19468 215.5
[M+Na]+ 540.17662 219.6
[M-H]- 516.18012 220.7
[M+NH4]+ 535.22122 215.8
[M+K]+ 556.15056 213.8
[M+H-H2O]+ 500.18466 203.1
[M+HCOO]- 562.18560 223.8
[M+CH3COO]- 576.20125 220.1
[M+Na-2H]- 538.16207 209.6
[M]+ 517.18685 212.8
[M]- 517.18795 212.8
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