CID 506470

Tert-butyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-7-methyl-indole-1-carboxylate

Structural Information

Molecular Formula
C27H29N3O5
SMILES
CC1=C2C(=CC=C1)C(=CN2C(=O)OC(C)(C)C)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H29N3O5/c1-18-9-8-12-20-21(17-30(22(18)20)26(34)35-27(2,3)4)23(31)25(33)29-15-13-28(14-16-29)24(32)19-10-6-5-7-11-19/h5-12,17H,13-16H2,1-4H3
InChIKey
YILSKLYKUNEKBK-UHFFFAOYSA-N
Compound name
tert-butyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-methylindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.21072 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.21800 214.4
[M+Na]+ 498.19994 218.5
[M-H]- 474.20344 220.8
[M+NH4]+ 493.24454 220.0
[M+K]+ 514.17388 214.9
[M+H-H2O]+ 458.20798 203.8
[M+HCOO]- 520.20892 225.1
[M+CH3COO]- 534.22457 235.7
[M+Na-2H]- 496.18539 211.0
[M]+ 475.21017 215.8
[M]- 475.21127 215.8
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.