CID 3066640

4-piperidinemethanol, 1-(2-((2,6-dimethyl-3-nitro-4-pyridinyl)amino)ethyl)-alpha,alpha-diphenyl-, dihydrochloride

Structural Information

Molecular Formula
C27H32N4O3
SMILES
CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C27H32N4O3/c1-20-19-25(26(31(33)34)21(2)29-20)28-15-18-30-16-13-24(14-17-30)27(32,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,24,32H,13-18H2,1-2H3,(H,28,29)
InChIKey
VDEGQNSWWNQCDX-UHFFFAOYSA-N
Compound name
[1-[2-[(2,6-dimethyl-3-nitropyridin-4-yl)amino]ethyl]piperidin-4-yl]-diphenylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

460.24744 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.25472 211.9
[M+Na]+ 483.23666 211.9
[M-H]- 459.24016 218.9
[M+NH4]+ 478.28126 214.2
[M+K]+ 499.21060 201.2
[M+H-H2O]+ 443.24470 203.2
[M+HCOO]- 505.24564 225.9
[M+CH3COO]- 519.26129 230.2
[M+Na-2H]- 481.22211 215.9
[M]+ 460.24689 205.0
[M]- 460.24799 205.0
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