CID 21137

5051-16-1

Structural Information

Molecular Formula
C34H38N2O4
SMILES
CC(C1=CC=CC2=CC=CC=C21)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C34H38N2O4/c1-25(29-15-7-11-27-9-3-5-13-31(27)29)33(37)39-23-21-35-17-19-36(20-18-35)22-24-40-34(38)26(2)30-16-8-12-28-10-4-6-14-32(28)30/h3-16,25-26H,17-24H2,1-2H3
InChIKey
ZLFQARCCMWUSQE-UHFFFAOYSA-N
Compound name
2-[4-[2-(2-naphthalen-1-ylpropanoyloxy)ethyl]piperazin-1-yl]ethyl 2-naphthalen-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

671
Patents

538.28314 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.29042 233.7
[M+Na]+ 561.27236 247.6
[M+NH4]+ 556.31696 239.4
[M+K]+ 577.24630 238.6
[M-H]- 537.27586 239.3
[M+Na-2H]- 559.25781 240.3
[M]+ 538.28259 237.3
[M]- 538.28369 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe