CID 421610

500579-04-4

Structural Information

Molecular Formula
C27H35N5
SMILES
CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(C)C
InChI
InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3
InChIKey
KVQOGDQTWWCZFX-UHFFFAOYSA-N
Compound name
2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

186
References

613
Patents

429.28925 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.29653 210.6
[M+Na]+ 452.27847 212.9
[M-H]- 428.28197 220.0
[M+NH4]+ 447.32307 215.6
[M+K]+ 468.25241 207.0
[M+H-H2O]+ 412.28651 195.6
[M+HCOO]- 474.28745 227.2
[M+CH3COO]- 488.30310 217.0
[M+Na-2H]- 450.26392 210.6
[M]+ 429.28870 208.2
[M]- 429.28980 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe