CID 16129483

Amiselimod

Structural Information

Molecular Formula
C19H30F3NO3
SMILES
CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F
InChI
InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
InChIKey
JVCPIJKPAKAIIP-UHFFFAOYSA-N
Compound name
2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

738
Patents

377.21777 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.22505 192.5
[M+Na]+ 400.20699 197.1
[M+NH4]+ 395.25159 194.7
[M+K]+ 416.18093 192.6
[M-H]- 376.21049 187.2
[M+Na-2H]- 398.19244 192.0
[M]+ 377.21722 191.1
[M]- 377.21832 191.1
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