CID 213633

Benzoic acid, 2-(((4-(2-(1h-indol-3-yl)ethyl)-4-piperidinyl)amino)carbonyl)-, hydrate

Structural Information

Molecular Formula
C23H25N3O3
SMILES
C1CN(CCC1NC(=O)C2=CC=CC=C2C(=O)O)CCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C23H25N3O3/c27-22(19-6-1-2-7-20(19)23(28)29)25-17-10-13-26(14-11-17)12-9-16-15-24-21-8-4-3-5-18(16)21/h1-8,15,17,24H,9-14H2,(H,25,27)(H,28,29)
InChIKey
JLACVOYZEGGBHH-UHFFFAOYSA-N
Compound name
2-[[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

391.1896 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.19688 192.4
[M+Na]+ 414.17882 195.8
[M-H]- 390.18232 197.0
[M+NH4]+ 409.22342 201.1
[M+K]+ 430.15276 189.2
[M+H-H2O]+ 374.18686 182.1
[M+HCOO]- 436.18780 206.9
[M+CH3COO]- 450.20345 199.4
[M+Na-2H]- 412.16427 192.1
[M]+ 391.18905 188.0
[M]- 391.19015 188.0
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