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]+ 383.30568 201.1
[M+Na]+ 405.28762 202.2
[M-H]- 381.29112 207.2
[M+NH4]+ 400.33222 212.5
[M+K]+ 421.26156 198.7
[M+H-H2O]+ 365.29566 191.3
[M+HCOO]- 427.29660 221.8
[M+CH3COO]- 441.31225 232.4
[M+Na-2H]- 403.27307 202.1
[M]+ 382.29785 204.5
[M]- 382.29895 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.