CID 5280159

Schembl1763703

Structural Information

Molecular Formula
C24H20FN5O3S
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4=NC=CS4)F)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H20FN5O3S/c1-14-13-29(23(32)15-5-3-2-4-6-15)8-9-30(14)24(33)21(31)16-11-27-19-18(16)17(25)12-28-20(19)22-26-7-10-34-22/h2-7,10-12,14,27H,8-9,13H2,1H3/t14-/m1/s1
InChIKey
HGIMYMXUKXEZMD-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

477.12708 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13436 209.8
[M+Na]+ 500.11630 217.6
[M-H]- 476.11980 216.0
[M+NH4]+ 495.16090 214.8
[M+K]+ 516.09024 210.3
[M+H-H2O]+ 460.12434 199.4
[M+HCOO]- 522.12528 216.5
[M+CH3COO]- 536.14093 216.3
[M+Na-2H]- 498.10175 203.1
[M]+ 477.12653 209.7
[M]- 477.12763 209.7
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.