CID 20057351

Tetrahexosylceramide (d18:1/26:0)

Structural Information

Molecular Formula
C70H130N2O23
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)60(84)65(53(45-76)92-69)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)56(80)50(42-73)89-67/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58+,59+,60+,61?,62+,63+,64+,65-,66-,67-,68+,69-,70+/m0/s1
InChIKey
FLMFNAJOWBHBBY-NLJQPXDCSA-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]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1366.9065 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1367.9138 369.3
[M+Na]+ 1389.8957 365.8
[M-H]- 1365.8992 367.0
[M+NH4]+ 1384.9403 368.1
[M+K]+ 1405.8697 363.2
[M+H-H2O]+ 1349.9038 361.8
[M+HCOO]- 1411.9047 366.9
[M+CH3COO]- 1425.9204 367.7
[M+Na-2H]- 1387.8812 404.3
[M]+ 1366.9060 369.2
[M]- 1366.9070 369.2
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.