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]+ 362.18630 190.9
[M+Na]+ 384.16824 201.1
[M-H]- 360.17174 193.2
[M+NH4]+ 379.21284 204.6
[M+K]+ 400.14218 193.4
[M+H-H2O]+ 344.17628 180.6
[M+HCOO]- 406.17722 207.4
[M+CH3COO]- 420.19287 200.5
[M+Na-2H]- 382.15369 194.1
[M]+ 361.17847 196.6
[M]- 361.17957 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