CID 3054209

1,3(2h,4h)-pyrimidine-2,4,6-trione, 5,5-diethyldihydro-1,3-bis(carboxyphenylcarbamoylmethyl)-

Structural Information

Molecular Formula
C26H26N4O9
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=C(C=C2)C(=O)O)CC(=O)NC3=CC=C(C=C3)C(=O)O)CC
InChI
InChI=1S/C26H26N4O9/c1-3-26(4-2)23(37)29(13-19(31)27-17-9-5-15(6-10-17)21(33)34)25(39)30(24(26)38)14-20(32)28-18-11-7-16(8-12-18)22(35)36/h5-12H,3-4,13-14H2,1-2H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)
InChIKey
NPVCZWOBHSOSQK-UHFFFAOYSA-N
Compound name
4-[[2-[3-[2-(4-carboxyanilino)-2-oxoethyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.17 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.17728 219.3
[M+Na]+ 561.15922 222.0
[M-H]- 537.16272 223.4
[M+NH4]+ 556.20382 220.6
[M+K]+ 577.13316 220.5
[M+H-H2O]+ 521.16726 209.3
[M+HCOO]- 583.16820 231.6
[M+CH3COO]- 597.18385 252.9
[M+Na-2H]- 559.14467 215.6
[M]+ 538.16945 220.3
[M]- 538.17055 220.3
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.