CID 506272

1-[(2r)-4-(3-aminobenzoyl)-2-methyl-piperazin-1-yl]-2-(7-chloro-4-methoxy-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C23H23ClN4O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)OC)Cl)C(=O)C4=CC(=CC=C4)N
InChI
InChI=1S/C23H23ClN4O4/c1-13-12-27(22(30)14-4-3-5-15(25)10-14)8-9-28(13)23(31)21(29)16-11-26-20-17(24)6-7-18(32-2)19(16)20/h3-7,10-11,13,26H,8-9,12,25H2,1-2H3/t13-/m1/s1
InChIKey
SDZAPJOGKBYKGX-CYBMUJFWSA-N
Compound name
1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.14078 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14806 206.8
[M+Na]+ 477.13000 213.7
[M-H]- 453.13350 212.2
[M+NH4]+ 472.17460 213.5
[M+K]+ 493.10394 207.2
[M+H-H2O]+ 437.13804 196.9
[M+HCOO]- 499.13898 215.5
[M+CH3COO]- 513.15463 232.1
[M+Na-2H]- 475.11545 202.5
[M]+ 454.14023 207.6
[M]- 454.14133 207.6
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.