CID 3012021

Chembl370699

Structural Information

Molecular Formula
C25H26N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)CC(=O)O)C)C
InChI
InChI=1S/C25H26N4O4/c1-4-29-23-19(25(32)28(3)20-6-5-10-26-24(20)29)13-18(15-27-23)9-11-33-21-8-7-17(12-16(21)2)14-22(30)31/h5-8,10,12-13,15H,4,9,11,14H2,1-3H3,(H,30,31)
InChIKey
YSFAVCPHKVFXBC-UHFFFAOYSA-N
Compound name
2-[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]-3-methylphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

446.1954 Da
Monoisotopic Mass

3.3
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