CID 9908268

Fingolimod phosphate

Structural Information

Molecular Formula
C19H34NO5P
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N
InChI
InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
InChIKey
LRFKWQGGENFBFO-UHFFFAOYSA-N
Compound name
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

105
References

954
Patents

387.21747 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.224746 201.0
[M+Na]+ 410.206688 202.5
[M-H]- 386.210194 197.2
[M+NH4]+ 405.251293 210.3
[M+K]+ 426.180628 198.7
[M+H-H2O]+ 370.214730 191.5
[M+HCOO]- 432.215671 220.9
[M+CH3COO]- 446.231321 217.1
[M+Na-2H]- 408.192136 199.7
[M]+ 387.21692142 203.9
[M]- 387.21801858 203.9
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