CID 6433749

1,7-bis(dimethylamino)-4-(2-(2-phenylethyl)phenyl)-3-heptene dihydrochloride hemihydrate

Structural Information

Molecular Formula
C25H36N2
SMILES
CN(C)CCC/C(=C/CCN(C)C)/C1=CC=CC=C1CCC2=CC=CC=C2
InChI
InChI=1S/C25H36N2/c1-26(2)20-10-15-23(16-11-21-27(3)4)25-17-9-8-14-24(25)19-18-22-12-6-5-7-13-22/h5-9,12-15,17H,10-11,16,18-21H2,1-4H3/b23-15-
InChIKey
FQUDQOSOVDBYEF-HAHDFKILSA-N
Compound name
(Z)-N,N,N',N'-tetramethyl-4-[2-(2-phenylethyl)phenyl]hept-3-ene-1,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.28784 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.29512 198.2
[M+Na]+ 387.27706 199.4
[M-H]- 363.28056 205.5
[M+NH4]+ 382.32166 210.8
[M+K]+ 403.25100 195.5
[M+H-H2O]+ 347.28510 187.8
[M+HCOO]- 409.28604 220.9
[M+CH3COO]- 423.30169 231.9
[M+Na-2H]- 385.26251 197.3
[M]+ 364.28729 201.0
[M]- 364.28839 201.0
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.