CID 479343

Schembl12289977

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CCCCCCCCC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C22H23N3O2/c1-2-3-4-5-6-7-8-15-9-10-19-16(13-15)20(26)21-24-18-11-12-23-14-17(18)22(27)25(19)21/h9-14H,2-8H2,1H3
InChIKey
UPUHAJIQCIVFBJ-UHFFFAOYSA-N
Compound name
14-octyl-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

361.17902 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.186296 190.9
[M+Na]+ 384.168238 201.1
[M-H]- 360.171744 193.2
[M+NH4]+ 379.212843 204.6
[M+K]+ 400.142178 193.4
[M+H-H2O]+ 344.176280 180.6
[M+HCOO]- 406.177221 207.4
[M+CH3COO]- 420.192871 200.5
[M+Na-2H]- 382.153686 194.1
[M]+ 361.17847142 196.6
[M]- 361.17956858 196.6
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

patents stripe