CID 391213

Nsc690073

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CCCCCCC(C)C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C22H23N3O2/c1-3-4-5-6-7-14(2)15-8-9-19-16(12-15)20(26)21-24-18-10-11-23-13-17(18)22(27)25(19)21/h8-14H,3-7H2,1-2H3
InChIKey
MWVLTABHKRFJTM-UHFFFAOYSA-N
Compound name
14-octan-2-yl-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

1
References

10
Patents

361.17902 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18630 191.0
[M+Na]+ 384.16824 200.8
[M-H]- 360.17174 193.4
[M+NH4]+ 379.21284 204.6
[M+K]+ 400.14218 193.7
[M+H-H2O]+ 344.17628 181.0
[M+HCOO]- 406.17722 206.5
[M+CH3COO]- 420.19287 200.5
[M+Na-2H]- 382.15369 193.1
[M]+ 361.17847 196.2
[M]- 361.17957 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe