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 195.1
[M+Na]+ 421.17339 195.8
[M-H]- 397.17689 200.5
[M+NH4]+ 416.21799 203.6
[M+K]+ 437.14733 188.5
[M+H-H2O]+ 381.18143 189.3
[M+HCOO]- 443.18237 210.5
[M+CH3COO]- 457.19802 213.1
[M+Na-2H]- 419.15884 197.3
[M]+ 398.18362 190.6
[M]- 398.18472 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.