CID 135467842

Chembl36078

Structural Information

Molecular Formula
C26H34N2OS
SMILES
CCCCCCCCCCCSC1=NC(=CC(=O)N1)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C26H34N2OS/c1-2-3-4-5-6-7-8-9-12-18-30-26-27-23(20-25(29)28-26)19-22-16-13-15-21-14-10-11-17-24(21)22/h10-11,13-17,20H,2-9,12,18-19H2,1H3,(H,27,28,29)
InChIKey
PTZCHTRZYBTXKQ-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethyl)-2-undecylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.2392 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24648 204.8
[M+Na]+ 445.22842 210.2
[M-H]- 421.23192 206.6
[M+NH4]+ 440.27302 213.1
[M+K]+ 461.20236 200.7
[M+H-H2O]+ 405.23646 194.1
[M+HCOO]- 467.23740 216.0
[M+CH3COO]- 481.25305 226.2
[M+Na-2H]- 443.21387 204.6
[M]+ 422.23865 209.6
[M]- 422.23975 209.6
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

No patent data available for this compound.