CID 135434945

Schembl6444111

Structural Information

Molecular Formula
C24H20FN5O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=O)N4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H20FN5O5/c1-13-12-29(22(32)14-5-3-2-4-6-14)9-10-30(13)23(33)20(31)16-11-26-19-15(7-8-17(25)18(16)19)21-27-24(34)35-28-21/h2-8,11,13,26H,9-10,12H2,1H3,(H,27,28,34)/t13-/m1/s1
InChIKey
QZRRWZIZDGRKJJ-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

477.14484 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.15212 209.1
[M+Na]+ 500.13406 216.2
[M-H]- 476.13756 214.9
[M+NH4]+ 495.17866 210.9
[M+K]+ 516.10800 210.4
[M+H-H2O]+ 460.14210 197.6
[M+HCOO]- 522.14304 217.8
[M+CH3COO]- 536.15869 215.3
[M+Na-2H]- 498.11951 203.1
[M]+ 477.14429 207.4
[M]- 477.14539 207.4
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

patents stripe