CID 506296

Schembl7657201

Structural Information

Molecular Formula
C22H18FN3O5
SMILES
C1CN(C(CN1C(=O)C2=CC=CC=C2)C(=O)O)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H18FN3O5/c23-15-7-4-8-16-18(15)14(11-24-16)19(27)21(29)26-10-9-25(12-17(26)22(30)31)20(28)13-5-2-1-3-6-13/h1-8,11,17,24H,9-10,12H2,(H,30,31)
InChIKey
QDZUUYFUBUGPBE-UHFFFAOYSA-N
Compound name
4-benzoyl-1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

423.12305 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13033 195.5
[M+Na]+ 446.11227 200.7
[M-H]- 422.11577 198.5
[M+NH4]+ 441.15687 201.6
[M+K]+ 462.08621 195.2
[M+H-H2O]+ 406.12031 184.7
[M+HCOO]- 468.12125 205.6
[M+CH3COO]- 482.13690 221.3
[M+Na-2H]- 444.09772 192.0
[M]+ 423.12250 191.7
[M]- 423.12360 191.7
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