CID 426966

54012-89-4

Structural Information

Molecular Formula
C22H26N2O
SMILES
C1CC2=C3C(=CC=C2)NC(=O)C=C(N3C1)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C22H26N2O/c25-20-10-19(22-11-14-7-15(12-22)9-16(8-14)13-22)24-6-2-4-17-3-1-5-18(23-20)21(17)24/h1,3,5,10,14-16H,2,4,6-9,11-13H2,(H,23,25)
InChIKey
AKZCKBNHPWGWHJ-UHFFFAOYSA-N
Compound name
13-(1-adamantyl)-1,10-diazatricyclo[7.4.1.05,14]tetradeca-5(14),6,8,12-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.21178 175.9
[M+Na]+ 357.19372 178.1
[M-H]- 333.19722 173.2
[M+NH4]+ 352.23832 193.6
[M+K]+ 373.16766 170.7
[M+H-H2O]+ 317.20176 166.0
[M+HCOO]- 379.20270 174.1
[M+CH3COO]- 393.21835 180.6
[M+Na-2H]- 355.17917 183.4
[M]+ 334.20395 169.4
[M]- 334.20505 169.4
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

No patent data available for this compound.