CID 507866

Schembl6441374

Structural Information

Molecular Formula
C23H21FN4O5
SMILES
CONC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21FN4O5/c1-33-26-21(30)15-7-8-17(24)18-16(13-25-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3,(H,26,30)
InChIKey
RSEWOUYXBIWYRX-UHFFFAOYSA-N
Compound name
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

452.1496 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.15688 202.7
[M+Na]+ 475.13882 206.9
[M-H]- 451.14232 206.8
[M+NH4]+ 470.18342 207.9
[M+K]+ 491.11276 202.2
[M+H-H2O]+ 435.14686 191.1
[M+HCOO]- 497.14780 215.0
[M+CH3COO]- 511.16345 230.9
[M+Na-2H]- 473.12427 200.1
[M]+ 452.14905 200.3
[M]- 452.15015 200.3
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