CID 5279258

Chembl189928

Structural Information

Molecular Formula
C25H26N4O4
SMILES
CCC1=C(C=CC(=C1)C(=O)O)OCCC2=CC3=C(N=C2)N(C4=C(C=CC=N4)N(C3=O)C)CC
InChI
InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
InChIKey
YMKHMSHTUHYJPJ-UHFFFAOYSA-N
Compound name
3-ethyl-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

446.1954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20268 212.9
[M+Na]+ 469.18462 221.1
[M-H]- 445.18812 216.5
[M+NH4]+ 464.22922 217.9
[M+K]+ 485.15856 219.5
[M+H-H2O]+ 429.19266 201.0
[M+HCOO]- 491.19360 224.3
[M+CH3COO]- 505.20925 219.6
[M+Na-2H]- 467.17007 213.5
[M]+ 446.19485 214.9
[M]- 446.19595 214.9
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