CID 21679

4-heptanol, 1,7-bis(dimethylamino)-4-(o-phenethylphenyl)-, dihydrochloride

Structural Information

Molecular Formula
C25H38N2O
SMILES
CN(C)CCCC(CCCN(C)C)(C1=CC=CC=C1CCC2=CC=CC=C2)O
InChI
InChI=1S/C25H38N2O/c1-26(2)20-10-18-25(28,19-11-21-27(3)4)24-15-9-8-14-23(24)17-16-22-12-6-5-7-13-22/h5-9,12-15,28H,10-11,16-21H2,1-4H3
InChIKey
DMIQVXFEZJICIH-UHFFFAOYSA-N
Compound name
1,7-bis(dimethylamino)-4-[2-(2-phenylethyl)phenyl]heptan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2984 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.305676 201.1
[M+Na]+ 405.287618 202.2
[M-H]- 381.291124 207.2
[M+NH4]+ 400.332223 212.5
[M+K]+ 421.261558 198.7
[M+H-H2O]+ 365.295660 191.3
[M+HCOO]- 427.296601 221.8
[M+CH3COO]- 441.312251 232.4
[M+Na-2H]- 403.273066 202.1
[M]+ 382.29785142 204.5
[M]- 382.29894858 204.5
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.