CID 16729175

Chembl241843

Structural Information

Molecular Formula
C31H50N2O4
SMILES
CCCCCCCCCCC#CC1=CN(C(=O)N(C1=O)C#CCCCCCCCCCC)COCCO
InChI
InChI=1S/C31H50N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-29-27-32(28-37-26-25-34)31(36)33(30(29)35)24-22-20-18-16-14-12-10-8-6-4-2/h27,34H,3-20,25-26,28H2,1-2H3
InChIKey
CIMGAEGFQXLKJR-UHFFFAOYSA-N
Compound name
3,5-bis(dodec-1-ynyl)-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.3771 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.38438 202.9
[M+Na]+ 537.36632 208.3
[M-H]- 513.36982 199.9
[M+NH4]+ 532.41092 205.1
[M+K]+ 553.34026 201.9
[M+H-H2O]+ 497.37436 185.3
[M+HCOO]- 559.37530 206.6
[M+CH3COO]- 573.39095 248.5
[M+Na-2H]- 535.35177 197.6
[M]+ 514.37655 201.1
[M]- 514.37765 201.1
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.