CID 6451104

131515-01-0

Structural Information

Molecular Formula
C21H29N3O
SMILES
CC1CN2C3=C(CN1C/C=C(\C)/CCC=C(C)C)C=CC=C3NC2=O
InChI
InChI=1S/C21H29N3O/c1-15(2)7-5-8-16(3)11-12-23-14-18-9-6-10-19-20(18)24(13-17(23)4)21(25)22-19/h6-7,9-11,17H,5,8,12-14H2,1-4H3,(H,22,25)/b16-11+
InChIKey
AEQBIUWYQVXHJN-LFIBNONCSA-N
Compound name
10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.23105 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.23833 185.6
[M+Na]+ 362.22027 192.4
[M-H]- 338.22377 186.5
[M+NH4]+ 357.26487 198.6
[M+K]+ 378.19421 189.0
[M+H-H2O]+ 322.22831 177.2
[M+HCOO]- 384.22925 198.4
[M+CH3COO]- 398.24490 213.9
[M+Na-2H]- 360.20572 184.4
[M]+ 339.23050 184.6
[M]- 339.23160 184.6
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.