CID 506473

Tert-butyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-indole-1-carboxylate

Structural Information

Molecular Formula
C26H26FN3O5
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H26FN3O5/c1-26(2,3)35-25(34)30-16-18(21-19(27)10-7-11-20(21)30)22(31)24(33)29-14-12-28(13-15-29)23(32)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3
InChIKey
FHRXMHUQVWDEEE-UHFFFAOYSA-N
Compound name
tert-butyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.18564 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.19292 213.3
[M+Na]+ 502.17486 218.0
[M-H]- 478.17836 218.6
[M+NH4]+ 497.21946 218.7
[M+K]+ 518.14880 214.0
[M+H-H2O]+ 462.18290 202.0
[M+HCOO]- 524.18384 223.3
[M+CH3COO]- 538.19949 235.4
[M+Na-2H]- 500.16031 209.8
[M]+ 479.18509 213.5
[M]- 479.18619 213.5
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.