CID 51219

Brn 0737095

Structural Information

Molecular Formula
C26H26N4O9
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)NC2=CC=CC=C2C(=O)O)CC(=O)NC3=CC=CC=C3C(=O)O)CC
InChI
InChI=1S/C26H26N4O9/c1-3-26(4-2)23(37)29(13-19(31)27-17-11-7-5-9-15(17)21(33)34)25(39)30(24(26)38)14-20(32)28-18-12-8-6-10-16(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
JPPSTJREFBUYLW-UHFFFAOYSA-N
Compound name
2-[[2-[3-[2-(2-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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.17728 218.8
[M+Na]+ 561.15922 225.2
[M+NH4]+ 556.20382 218.7
[M+K]+ 577.13316 223.0
[M-H]- 537.16272 218.0
[M+Na-2H]- 559.14467 221.1
[M]+ 538.16945 218.6
[M]- 538.17055 218.6
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.