CID 3012399

Schembl4704413

Structural Information

Molecular Formula
C26H25N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=COC=N5)C)C
InChI
InChI=1S/C26H25N5O3/c1-4-31-24-20(26(32)30(3)22-6-5-10-27-25(22)31)13-18(14-28-24)9-11-34-23-8-7-19(12-17(23)2)21-15-33-16-29-21/h5-8,10,12-16H,4,9,11H2,1-3H3
InChIKey
LEBSEAOMMYDRMW-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[2-methyl-4-(1,3-oxazol-4-yl)phenoxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

455.19574 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20302 218.2
[M+Na]+ 478.18496 228.2
[M-H]- 454.18846 225.8
[M+NH4]+ 473.22956 222.4
[M+K]+ 494.15890 225.3
[M+H-H2O]+ 438.19300 204.4
[M+HCOO]- 500.19394 230.8
[M+CH3COO]- 514.20959 225.5
[M+Na-2H]- 476.17041 217.8
[M]+ 455.19519 221.0
[M]- 455.19629 221.0
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.