CID 49614

4-cyclohexyl-6-(dimethylamino)-4-phenyl-3-heptanol

Structural Information

Molecular Formula
C21H35NO
SMILES
CCC(C(CC(C)N(C)C)(C1CCCCC1)C2=CC=CC=C2)O
InChI
InChI=1S/C21H35NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,17,19-20,23H,5,7,10-11,14-16H2,1-4H3
InChIKey
TXRCXWJKZCSLSE-UHFFFAOYSA-N
Compound name
4-cyclohexyl-6-(dimethylamino)-4-phenylheptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.27185 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.27913 182.2
[M+Na]+ 340.26107 181.3
[M-H]- 316.26457 186.4
[M+NH4]+ 335.30567 195.4
[M+K]+ 356.23501 179.0
[M+H-H2O]+ 300.26911 174.1
[M+HCOO]- 362.27005 196.5
[M+CH3COO]- 376.28570 213.9
[M+Na-2H]- 338.24652 181.1
[M]+ 317.27130 177.8
[M]- 317.27240 177.8
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.