CID 508820

4-[[n-[2-amino-5-bromobenzoyl]glycyl]aminomethyl]-1-(4-chlorobenzyl)piperidine

Structural Information

Molecular Formula
C22H26BrClN4O2
SMILES
C1CN(CCC1CNC(=O)CNC(=O)C2=C(C=CC(=C2)Br)N)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H26BrClN4O2/c23-17-3-6-20(25)19(11-17)22(30)27-13-21(29)26-12-15-7-9-28(10-8-15)14-16-1-4-18(24)5-2-16/h1-6,11,15H,7-10,12-14,25H2,(H,26,29)(H,27,30)
InChIKey
YFSTVCYVCVNXQY-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

492.09277 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.10005 207.9
[M+Na]+ 515.08199 213.2
[M-H]- 491.08549 216.2
[M+NH4]+ 510.12659 216.9
[M+K]+ 531.05593 198.4
[M+H-H2O]+ 475.09003 203.3
[M+HCOO]- 537.09097 219.5
[M+CH3COO]- 551.10662 238.1
[M+Na-2H]- 513.06744 207.2
[M]+ 492.09222 222.9
[M]- 492.09332 222.9
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.