CID 3009474

Schembl14418923

Structural Information

Molecular Formula
C26H24N6O2
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5CNC6=O)C
InChI
InChI=1S/C26H24N6O2/c1-3-31-23-19(24-28-13-16(2)32(24)21-7-5-10-27-25(21)31)12-17(14-29-23)9-11-34-22-8-4-6-18-20(22)15-30-26(18)33/h4-8,10,12-14H,3,9,11,15H2,1-2H3,(H,30,33)
InChIKey
GQXMBYJSWDMXQY-UHFFFAOYSA-N
Compound name
4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

452.19608 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.20336 215.9
[M+Na]+ 475.18530 226.9
[M-H]- 451.18880 220.5
[M+NH4]+ 470.22990 223.6
[M+K]+ 491.15924 220.2
[M+H-H2O]+ 435.19334 203.3
[M+HCOO]- 497.19428 226.0
[M+CH3COO]- 511.20993 222.6
[M+Na-2H]- 473.17075 214.8
[M]+ 452.19553 217.1
[M]- 452.19663 217.1
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.