CID 3066618

2,6-dimethyl-4-((2-(4-diphenylmethyl-1-piperazinyl)ethyl)amino)pyridine-2-carboxylic acid 3hcl

Structural Information

Molecular Formula
C27H32N4O2
SMILES
CC1=CC(=C(C(=N1)C)C(=O)O)NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H32N4O2/c1-20-19-24(25(27(32)33)21(2)29-20)28-13-14-30-15-17-31(18-16-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,28,29)(H,32,33)
InChIKey
UJEOCWBSQIQZLF-UHFFFAOYSA-N
Compound name
4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

444.25253 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25981 211.3
[M+Na]+ 467.24175 213.1
[M-H]- 443.24525 217.0
[M+NH4]+ 462.28635 213.8
[M+K]+ 483.21569 205.9
[M+H-H2O]+ 427.24979 197.6
[M+HCOO]- 489.25073 223.1
[M+CH3COO]- 503.26638 216.2
[M+Na-2H]- 465.22720 209.8
[M]+ 444.25198 206.4
[M]- 444.25308 206.4
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