CID 3049155

Brn 1513796

Structural Information

Molecular Formula
C22H26N2O5
SMILES
CC(=O)C1(CCN(CC1)CC(COC2=CC=C(C=C2)[N+](=O)[O-])O)C3=CC=CC=C3
InChI
InChI=1S/C22H26N2O5/c1-17(25)22(18-5-3-2-4-6-18)11-13-23(14-12-22)15-20(26)16-29-21-9-7-19(8-10-21)24(27)28/h2-10,20,26H,11-16H2,1H3
InChIKey
YMNPUBGNJIURLZ-UHFFFAOYSA-N
Compound name
1-[1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenylpiperidin-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.18417 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19145 193.7
[M+Na]+ 421.17339 205.4
[M+NH4]+ 416.21799 200.6
[M+K]+ 437.14733 200.1
[M-H]- 397.17689 198.7
[M+Na-2H]- 419.15884 201.6
[M]+ 398.18362 196.6
[M]- 398.18472 196.6
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.