CID 206450

Brn 5326800

Structural Information

Molecular Formula
C27H28N4
SMILES
C1CN2[C@@H](CC3=C([C@@H]2C4=CC=CC=C4)NC5=CC=CC=C35)CN1CCC6=CC=NC=C6
InChI
InChI=1S/C27H28N4/c1-2-6-21(7-3-1)27-26-24(23-8-4-5-9-25(23)29-26)18-22-19-30(16-17-31(22)27)15-12-20-10-13-28-14-11-20/h1-11,13-14,22,27,29H,12,15-19H2/t22-,27-/m0/s1
InChIKey
JUPJHWXLPADTCQ-CUNXSJBXSA-N
Compound name
(2S,8S)-2-phenyl-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

408.23138 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23866 204.8
[M+Na]+ 431.22060 222.1
[M+NH4]+ 426.26520 213.9
[M+K]+ 447.19454 212.3
[M-H]- 407.22410 211.6
[M+Na-2H]- 429.20605 212.7
[M]+ 408.23083 209.5
[M]- 408.23193 209.5
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.