CID 20057345

Tetrahexosylceramide (d18:1/16:0)

Structural Information

Molecular Formula
C60H110N2O23
SMILES
CCCCCCCCCCCCCCCC(=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/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48+,49+,50+,51?,52+,53+,54+,55-,56-,57-,58+,59-,60+/m0/s1
InChIKey
BLRBAJXLYBVISP-FQSSPVBCSA-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]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

71
References

3
Patents

1226.7499 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.7572 346.0
[M+Na]+ 1249.7391 342.2
[M-H]- 1225.7426 343.4
[M+NH4]+ 1244.7837 344.8
[M+K]+ 1265.7131 341.0
[M+H-H2O]+ 1209.7472 339.2
[M+HCOO]- 1271.7481 344.2
[M+CH3COO]- 1285.7638 345.5
[M+Na-2H]- 1247.7246 380.2
[M]+ 1226.7494 346.0
[M]- 1226.7504 346.0
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.