CID 506441

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-indol-1-yl]methyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C27H28FN3O5
SMILES
CC(C)(C)C(=O)OCN1C=C(C2=C1C=CC=C2F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H28FN3O5/c1-27(2,3)26(35)36-17-31-16-19(22-20(28)10-7-11-21(22)31)23(32)25(34)30-14-12-29(13-15-30)24(33)18-8-5-4-6-9-18/h4-11,16H,12-15,17H2,1-3H3
InChIKey
YBIGTPQPRHPKON-UHFFFAOYSA-N
Compound name
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoroindol-1-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2013 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.20858 217.4
[M+Na]+ 516.19052 221.6
[M-H]- 492.19402 222.5
[M+NH4]+ 511.23512 222.1
[M+K]+ 532.16446 217.4
[M+H-H2O]+ 476.19856 205.9
[M+HCOO]- 538.19950 227.0
[M+CH3COO]- 552.21515 238.8
[M+Na-2H]- 514.17597 213.4
[M]+ 493.20075 218.0
[M]- 493.20185 218.0
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.