CID 6540644

1-(3-o-sulfo-beta-d-galactosyl)sphingosine

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)CO)O)OS(=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(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/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
BXSULSOCJNTUJS-YTBMLWRQSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

552
Patents

541.29205 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.29933 224.8
[M+Na]+ 564.28127 220.9
[M-H]- 540.28477 221.1
[M+NH4]+ 559.32587 221.1
[M+K]+ 580.25521 218.4
[M+H-H2O]+ 524.28931 216.8
[M+HCOO]- 586.29025 235.1
[M+CH3COO]- 600.30590 240.7
[M+Na-2H]- 562.26672 218.0
[M]+ 541.29150 220.7
[M]- 541.29260 220.7
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