CID 506293

1h-indole-4-carboxylic acid, 3-[2-[4-benzoyl-2-(hydroxymethyl)-1-piperazinyl]-1,2-dioxoethyl]-, methyl ester

Structural Information

Molecular Formula
C24H23N3O6
SMILES
COC(=O)C1=C2C(=CC=C1)NC=C2C(=O)C(=O)N3CCN(CC3CO)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H23N3O6/c1-33-24(32)17-8-5-9-19-20(17)18(12-25-19)21(29)23(31)27-11-10-26(13-16(27)14-28)22(30)15-6-3-2-4-7-15/h2-9,12,16,25,28H,10-11,13-14H2,1H3
InChIKey
ZVWSNIPKEZNATE-UHFFFAOYSA-N
Compound name
methyl 3-[2-[4-benzoyl-2-(hydroxymethyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.1587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.16598 203.6
[M+Na]+ 472.14792 207.5
[M-H]- 448.15142 207.6
[M+NH4]+ 467.19252 208.5
[M+K]+ 488.12186 203.1
[M+H-H2O]+ 432.15596 193.3
[M+HCOO]- 494.15690 214.1
[M+CH3COO]- 508.17255 226.2
[M+Na-2H]- 470.13337 199.9
[M]+ 449.15815 202.6
[M]- 449.15925 202.6
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.