CID 171120272

Glcabeta-cer(d18:0/14:0)

Structural Information

Molecular Formula
C38H73NO9
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34-,35+,36-,38+/m0/s1
InChIKey
IRPOZWRRAFKYMQ-VYVXADQWSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.5285 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.53578 271.5
[M+Na]+ 710.51772 273.6
[M-H]- 686.52122 265.3
[M+NH4]+ 705.56232 269.6
[M+K]+ 726.49166 274.4
[M+H-H2O]+ 670.52576 269.7
[M+HCOO]- 732.52670 271.3
[M+CH3COO]- 746.54235 275.9
[M+Na-2H]- 708.50317 251.2
[M]+ 687.52795 265.3
[M]- 687.52905 265.3
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.