CID 71300833

Mg 28185

Structural Information

Molecular Formula
C27H32N2O3
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C27H32N2O3/c1-21(23-8-9-25-19-26(31-2)11-10-24(25)18-23)27(30)32-17-16-28-12-14-29(15-13-28)20-22-6-4-3-5-7-22/h3-11,18-19,21H,12-17,20H2,1-2H3/t21-/m0/s1
InChIKey
XQIUVDPKCXBOLN-NRFANRHFSA-N
Compound name
2-(4-benzylpiperazin-1-yl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2413 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.24858 209.2
[M+Na]+ 455.23052 211.2
[M-H]- 431.23402 214.7
[M+NH4]+ 450.27512 215.5
[M+K]+ 471.20446 205.7
[M+H-H2O]+ 415.23856 196.2
[M+HCOO]- 477.23950 221.3
[M+CH3COO]- 491.25515 230.4
[M+Na-2H]- 453.21597 208.3
[M]+ 432.24075 208.1
[M]- 432.24185 208.1
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.