CID 5280538

Psychosine sulfate zwitterion

Structural Information

Molecular Formula
C24H47NO10S
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O
InChI
InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
InChIKey
UIEYIJKBVSNMMH-PIIMIWFASA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

541.29205 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.29933 226.9
[M+Na]+ 564.28127 234.5
[M+NH4]+ 559.32587 228.0
[M+K]+ 580.25521 228.1
[M-H]- 540.28477 225.2
[M+Na-2H]- 562.26672 218.9
[M]+ 541.29150 228.1
[M]- 541.29260 228.1
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