CID 494834

Brn 4214158

Structural Information

Molecular Formula
C27H34N4
SMILES
CCN(CC)C1=CC=C(C=C1)C2N3CCCCC3C4N2CCC5=C4NC6=CC=CC=C56
InChI
InChI=1S/C27H34N4/c1-3-29(4-2)20-14-12-19(13-15-20)27-30-17-8-7-11-24(30)26-25-22(16-18-31(26)27)21-9-5-6-10-23(21)28-25/h5-6,9-10,12-15,24,26-28H,3-4,7-8,11,16-18H2,1-2H3
InChIKey
HGNUXCZTXYRJAG-UHFFFAOYSA-N
Compound name
N,N-diethyl-4-(8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraen-9-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.27835 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28563 204.9
[M+Na]+ 437.26757 217.8
[M+NH4]+ 432.31217 214.4
[M+K]+ 453.24151 211.7
[M-H]- 413.27107 210.5
[M+Na-2H]- 435.25302 207.9
[M]+ 414.27780 208.3
[M]- 414.27890 208.3
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.