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
7
Annotation Hits

3185
References

25189
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

literature stripe

Patent stripe

patents stripe