CID 174104

4,4'-imidocarbonyl bis(n,n-diethylaniline) acetate

Structural Information

Molecular Formula
C25H33N3O4
SMILES
CCC1=C(C(=C(C=C1)C(=N)C2=C(C(=C(C=C2)CC)CC)NCC(=O)O)NCC(=O)O)CC
InChI
InChI=1S/C25H33N3O4/c1-5-15-9-11-19(24(17(15)7-3)27-13-21(29)30)23(26)20-12-10-16(6-2)18(8-4)25(20)28-14-22(31)32/h9-12,26-28H,5-8,13-14H2,1-4H3,(H,29,30)(H,31,32)
InChIKey
CIPWWHUUZVLZCF-UHFFFAOYSA-N
Compound name
2-[6-[2-(carboxymethylamino)-3,4-diethylbenzenecarboximidoyl]-2,3-diethylanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.2471 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.25438 210.7
[M+Na]+ 462.23632 213.6
[M-H]- 438.23982 214.3
[M+NH4]+ 457.28092 217.9
[M+K]+ 478.21026 209.1
[M+H-H2O]+ 422.24436 201.5
[M+HCOO]- 484.24530 229.4
[M+CH3COO]- 498.26095 242.3
[M+Na-2H]- 460.22177 205.6
[M]+ 439.24655 211.8
[M]- 439.24765 211.8
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.