CID 506212

[4-[4-[2-(1h-indol-3-yl)-2-oxo-acetyl]piperazine-1-carbonyl]phenyl] acetate

Structural Information

Molecular Formula
C23H21N3O5
SMILES
CC(=O)OC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C23H21N3O5/c1-15(27)31-17-8-6-16(7-9-17)22(29)25-10-12-26(13-11-25)23(30)21(28)19-14-24-20-5-3-2-4-18(19)20/h2-9,14,24H,10-13H2,1H3
InChIKey
IRKGCPBWWQJIPC-UHFFFAOYSA-N
Compound name
[4-[4-[2-(1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carbonyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.14813 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15541 197.0
[M+Na]+ 442.13735 201.2
[M-H]- 418.14085 202.1
[M+NH4]+ 437.18195 203.7
[M+K]+ 458.11129 196.7
[M+H-H2O]+ 402.14539 186.3
[M+HCOO]- 464.14633 209.2
[M+CH3COO]- 478.16198 221.7
[M+Na-2H]- 440.12280 194.6
[M]+ 419.14758 195.6
[M]- 419.14868 195.6
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.