CID 507979

Tert-butyl 4-[[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1h-indol-3-yl](oxo)acetyl]piperazine-1-carboxylate-

Structural Information

Molecular Formula
C21H22FN5O5
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC=N4
InChI
InChI=1S/C21H22FN5O5/c1-21(2,3)32-20(30)27-8-6-26(7-9-27)19(29)17(28)13-10-23-16-12(18-24-11-31-25-18)4-5-14(22)15(13)16/h4-5,10-11,23H,6-9H2,1-3H3
InChIKey
JNJXENOLBUCIIQ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

443.1605 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.16778 202.5
[M+Na]+ 466.14972 208.9
[M-H]- 442.15322 206.1
[M+NH4]+ 461.19432 206.9
[M+K]+ 482.12366 206.0
[M+H-H2O]+ 426.15776 192.2
[M+HCOO]- 488.15870 210.9
[M+CH3COO]- 502.17435 225.0
[M+Na-2H]- 464.13517 199.3
[M]+ 443.15995 203.2
[M]- 443.16105 203.2
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