CID 5271439

Chembl7420

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=CC3=C2OC(CC3(C)C)(C)C
InChI
InChI=1S/C23H28N2O4/c1-6-28-20(26)15-10-12-16(13-11-15)24-21(27)25-18-9-7-8-17-19(18)29-23(4,5)14-22(17,2)3/h7-13H,6,14H2,1-5H3,(H2,24,25,27)
InChIKey
NJCYNYLEPDBMOJ-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,2,4,4-tetramethyl-3H-chromen-8-yl)carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

396.2049 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 196.2
[M+Na]+ 419.19412 202.2
[M-H]- 395.19762 204.1
[M+NH4]+ 414.23872 210.6
[M+K]+ 435.16806 200.6
[M+H-H2O]+ 379.20216 188.0
[M+HCOO]- 441.20310 214.5
[M+CH3COO]- 455.21875 228.2
[M+Na-2H]- 417.17957 199.9
[M]+ 396.20435 198.8
[M]- 396.20545 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe