CID 11224758

Lp-44

Structural Information

Molecular Formula
C27H37N3OS
SMILES
CSC1=CC=CC=C1N2CCN(CC2)CCCCCC(=O)NC3CCCC4=CC=CC=C34
InChI
InChI=1S/C27H37N3OS/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)
InChIKey
JNBBJUHCODFLEG-UHFFFAOYSA-N
Compound name
6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

16
Patents

451.26575 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.27303 209.6
[M+Na]+ 474.25497 210.0
[M-H]- 450.25847 214.0
[M+NH4]+ 469.29957 215.9
[M+K]+ 490.22891 202.3
[M+H-H2O]+ 434.26301 197.7
[M+HCOO]- 496.26395 216.3
[M+CH3COO]- 510.27960 214.1
[M+Na-2H]- 472.24042 207.2
[M]+ 451.26520 205.7
[M]- 451.26630 205.7
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