CID 71625129

Des(octyl)hexyl fingolimod

Structural Information

Molecular Formula
C17H29NO2
SMILES
CCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI
InChI=1S/C17H29NO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17(18,13-19)14-20/h7-10,19-20H,2-6,11-14,18H2,1H3
InChIKey
RJIZHSCCANOPCD-UHFFFAOYSA-N
Compound name
2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.21982 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.22710 171.9
[M+Na]+ 302.20904 175.4
[M-H]- 278.21254 171.1
[M+NH4]+ 297.25364 186.2
[M+K]+ 318.18298 170.8
[M+H-H2O]+ 262.21708 165.3
[M+HCOO]- 324.21802 190.0
[M+CH3COO]- 338.23367 200.2
[M+Na-2H]- 300.19449 174.1
[M]+ 279.21927 171.9
[M]- 279.22037 171.9
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

patents stripe