CID 464114

Heptyl[?]one

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CCCCCCCN1C2=C(C=CC3=CC=CC=C32)OC4=C(C1=O)C=CN=N4
InChI
InChI=1S/C22H23N3O2/c1-2-3-4-5-8-15-25-20-17-10-7-6-9-16(17)11-12-19(20)27-21-18(22(25)26)13-14-23-24-21/h6-7,9-14H,2-5,8,15H2,1H3
InChIKey
LVMGLQMODFFRBC-UHFFFAOYSA-N
Compound name
10-heptyl-2-oxa-4,5,10-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12,14,16,18-octaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.17902 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18630 188.7
[M+Na]+ 384.16824 197.0
[M-H]- 360.17174 192.5
[M+NH4]+ 379.21284 198.7
[M+K]+ 400.14218 194.9
[M+H-H2O]+ 344.17628 178.4
[M+HCOO]- 406.17722 202.1
[M+CH3COO]- 420.19287 197.4
[M+Na-2H]- 382.15369 194.9
[M]+ 361.17847 190.2
[M]- 361.17957 190.2
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

No patent data available for this compound.