CID 3039156

Barbituric acid, 5-ethyl-5-phenyl-1-(4-((1-pyrroldinylcarbonyl)methyl)-1-piperzinyl)-

Structural Information

Molecular Formula
C22H29N5O4
SMILES
CCC1(C(=O)NC(=O)N(C1=O)N2CCN(CC2)CC(=O)N3CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H29N5O4/c1-2-22(17-8-4-3-5-9-17)19(29)23-21(31)27(20(22)30)26-14-12-24(13-15-26)16-18(28)25-10-6-7-11-25/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,23,29,31)
InChIKey
JAGNSNKJJQNAAU-UHFFFAOYSA-N
Compound name
5-ethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.22195 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.22923 205.9
[M+Na]+ 450.21117 208.5
[M-H]- 426.21467 209.0
[M+NH4]+ 445.25577 210.4
[M+K]+ 466.18511 202.7
[M+H-H2O]+ 410.21921 193.0
[M+HCOO]- 472.22015 211.4
[M+CH3COO]- 486.23580 223.5
[M+Na-2H]- 448.19662 199.6
[M]+ 427.22140 197.0
[M]- 427.22250 197.0
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.