CID 20057348

Tetrahexosylceramide (d18:1/22:0)

Structural Information

Molecular Formula
C66H122N2O23
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)55(79)60(48(40-71)87-64)89-65-58(82)56(80)61(49(41-72)88-65)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46+,47+,48+,49+,51+,52-,53-,54+,55+,56+,57?,58+,59+,60+,61-,62-,63-,64+,65-,66+/m0/s1
InChIKey
JQUHSPIEUIPQKK-LYASSRGASA-N
Compound name
N-[(E,2S,3R)-1-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1310.8439 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1311.8512 360.1
[M+Na]+ 1333.8331 356.5
[M-H]- 1309.8366 357.7
[M+NH4]+ 1328.8777 358.9
[M+K]+ 1349.8071 354.5
[M+H-H2O]+ 1293.8412 352.9
[M+HCOO]- 1355.8421 358.0
[M+CH3COO]- 1369.8578 359.0
[M+Na-2H]- 1331.8186 394.8
[M]+ 1310.8434 360.1
[M]- 1310.8444 360.1
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

No patent data available for this compound.