CID 206451

Brn 5326847

Structural Information

Molecular Formula
C22H26N4
SMILES
C[C@H]1C2=C(C[C@H]3N1CCN(C3)CCC4=CC=NC=C4)C5=CC=CC=C5N2
InChI
InChI=1S/C22H26N4/c1-16-22-20(19-4-2-3-5-21(19)24-22)14-18-15-25(12-13-26(16)18)11-8-17-6-9-23-10-7-17/h2-7,9-10,16,18,24H,8,11-15H2,1H3/t16-,18+/m0/s1
InChIKey
FLSIGZIEPQDFOI-FUHWJXTLSA-N
Compound name
(2S,8R)-2-methyl-6-(2-pyridin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21576 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22304 186.9
[M+Na]+ 369.20498 193.9
[M-H]- 345.20848 188.5
[M+NH4]+ 364.24958 198.3
[M+K]+ 385.17892 184.8
[M+H-H2O]+ 329.21302 174.8
[M+HCOO]- 391.21396 196.9
[M+CH3COO]- 405.22961 194.2
[M+Na-2H]- 367.19043 189.2
[M]+ 346.21521 182.7
[M]- 346.21631 182.7
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.