CID 107970

Fingolimod

Structural Information

Molecular Formula
C19H33NO2
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
InChIKey
KKGQTZUTZRNORY-UHFFFAOYSA-N
Compound name
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3185
References

22400
Patents

307.25113 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.25841 180.8
[M+Na]+ 330.24035 183.4
[M-H]- 306.24385 179.6
[M+NH4]+ 325.28495 193.9
[M+K]+ 346.21429 178.3
[M+H-H2O]+ 290.24839 173.8
[M+HCOO]- 352.24933 198.1
[M+CH3COO]- 366.26498 206.2
[M+Na-2H]- 328.22580 181.9
[M]+ 307.25058 181.5
[M]- 307.25168 181.5
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.