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]+ 353.22238 189.1
[M+Na]+ 375.20432 197.9
[M-H]- 351.20782 191.8
[M+NH4]+ 370.24892 207.1
[M+K]+ 391.17826 192.2
[M+H-H2O]+ 335.21236 180.2
[M+HCOO]- 397.21330 203.1
[M+CH3COO]- 411.22895 198.8
[M+Na-2H]- 373.18977 191.0
[M]+ 352.21455 193.8
[M]- 352.21565 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