CID 3009481

Schembl5669900

Structural Information

Molecular Formula
C27H26N6O2
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5CCNC6=O)C
InChI
InChI=1S/C27H26N6O2/c1-3-32-24-21(25-30-15-17(2)33(25)22-7-5-11-28-26(22)32)14-18(16-31-24)10-13-35-23-8-4-6-20-19(23)9-12-29-27(20)34/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,29,34)
InChIKey
APAKTIBLUZBMKN-UHFFFAOYSA-N
Compound name
5-[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]-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

466.21173 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21901 221.6
[M+Na]+ 489.20095 231.4
[M-H]- 465.20445 224.8
[M+NH4]+ 484.24555 226.7
[M+K]+ 505.17489 224.6
[M+H-H2O]+ 449.20899 207.5
[M+HCOO]- 511.20993 228.9
[M+CH3COO]- 525.22558 226.9
[M+Na-2H]- 487.18640 222.3
[M]+ 466.21118 220.6
[M]- 466.21228 220.6
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.