CID 20231132

94831-59-1

Structural Information

Molecular Formula
C22H28N2O2
SMILES
CCC1(C=C(N2C3=CC=CC=C3C4=C2C1N(CC4)CC)C(=O)OC)CC
InChI
InChI=1S/C22H28N2O2/c1-5-22(6-2)14-18(21(25)26-4)24-17-11-9-8-10-15(17)16-12-13-23(7-3)20(22)19(16)24/h8-11,14,20H,5-7,12-13H2,1-4H3
InChIKey
INIXEEPQUJNKRV-UHFFFAOYSA-N
Compound name
methyl 4,4,6-triethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.2151 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.222376 189.1
[M+Na]+ 375.204318 197.9
[M-H]- 351.207824 191.8
[M+NH4]+ 370.248923 207.1
[M+K]+ 391.178258 192.2
[M+H-H2O]+ 335.212360 180.2
[M+HCOO]- 397.213301 203.1
[M+CH3COO]- 411.228951 198.8
[M+Na-2H]- 373.189766 191.0
[M]+ 352.21455142 193.8
[M]- 352.21564858 193.8
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