CID 3049155

64511-74-6

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]+ 399.191446 195.1
[M+Na]+ 421.173388 195.8
[M-H]- 397.176894 200.5
[M+NH4]+ 416.217993 203.6
[M+K]+ 437.147328 188.5
[M+H-H2O]+ 381.181430 189.3
[M+HCOO]- 443.182371 210.5
[M+CH3COO]- 457.198021 213.1
[M+Na-2H]- 419.158836 197.3
[M]+ 398.18362142 190.6
[M]- 398.18471858 190.6
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.