CID 5280458

Psychosine

Structural Information

Molecular Formula
C24H47NO7
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O
InChI
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
InChIKey
HHJTWTPUPVQKNA-PIIMIWFASA-N
Compound name
(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

436
References

1916
Patents

461.33527 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.34255 219.3
[M+Na]+ 484.32449 216.8
[M-H]- 460.32799 213.3
[M+NH4]+ 479.36909 222.5
[M+K]+ 500.29843 213.5
[M+H-H2O]+ 444.33253 211.2
[M+HCOO]- 506.33347 225.8
[M+CH3COO]- 520.34912 230.8
[M+Na-2H]- 482.30994 210.2
[M]+ 461.33472 219.5
[M]- 461.33582 219.5
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.