CID 51218

Brn 0729365

Structural Information

Molecular Formula
C22H21N3O6
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2C(=O)O)C)C3=CC=CC=C3
InChI
InChI=1S/C22H21N3O6/c1-3-22(14-9-5-4-6-10-14)19(29)24(2)21(31)25(20(22)30)13-17(26)23-16-12-8-7-11-15(16)18(27)28/h4-12H,3,13H2,1-2H3,(H,23,26)(H,27,28)
InChIKey
SFKUQHZMACOMAZ-UHFFFAOYSA-N
Compound name
2-[[2-(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.14304 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15032 197.1
[M+Na]+ 446.13226 203.4
[M-H]- 422.13576 203.0
[M+NH4]+ 441.17686 204.7
[M+K]+ 462.10620 199.6
[M+H-H2O]+ 406.14030 187.0
[M+HCOO]- 468.14124 212.5
[M+CH3COO]- 482.15689 228.7
[M+Na-2H]- 444.11771 196.3
[M]+ 423.14249 197.1
[M]- 423.14359 197.1
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.