CID 506332

Schembl6442498

Structural Information

Molecular Formula
C23H21N3O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O5/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31/h2-9,12,14,24H,10-11,13H2,1H3,(H,30,31)/t14-/m1/s1
InChIKey
QJYGZNPXMPXPJI-CQSZACIVSA-N
Compound name
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

419.14813 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15541 197.0
[M+Na]+ 442.13735 201.6
[M-H]- 418.14085 201.2
[M+NH4]+ 437.18195 203.3
[M+K]+ 458.11129 196.5
[M+H-H2O]+ 402.14539 187.0
[M+HCOO]- 464.14633 207.8
[M+CH3COO]- 478.16198 221.7
[M+Na-2H]- 440.12280 193.6
[M]+ 419.14758 194.5
[M]- 419.14868 194.5
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

patents stripe