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 201.8
[M+Na]+ 437.26757 206.4
[M-H]- 413.27107 206.8
[M+NH4]+ 432.31217 214.8
[M+K]+ 453.24151 198.0
[M+H-H2O]+ 397.27561 190.5
[M+HCOO]- 459.27655 212.0
[M+CH3COO]- 473.29220 208.4
[M+Na-2H]- 435.25302 199.3
[M]+ 414.27780 197.9
[M]- 414.27890 197.9
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.