CID 3058836

75643-18-4

Structural Information

Molecular Formula
C27H31N3
SMILES
CN(C)CCN1C(C2=CC=CC3=C2N(CC3)C4=CC=CC=C41)CCC5=CC=CC=C5
InChI
InChI=1S/C27H31N3/c1-28(2)19-20-29-24(16-15-21-9-4-3-5-10-21)23-12-8-11-22-17-18-30(27(22)23)26-14-7-6-13-25(26)29/h3-14,24H,15-20H2,1-2H3
InChIKey
UKKFMSQUGQYCKK-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[9-(2-phenylethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.2518 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.25908 203.1
[M+Na]+ 420.24102 208.5
[M-H]- 396.24452 210.7
[M+NH4]+ 415.28562 216.2
[M+K]+ 436.21496 204.3
[M+H-H2O]+ 380.24906 193.3
[M+HCOO]- 442.25000 218.7
[M+CH3COO]- 456.26565 211.1
[M+Na-2H]- 418.22647 204.6
[M]+ 397.25125 202.3
[M]- 397.25235 202.3
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.