CID 20057353

Tetrahexosylceramide (d18:1/25:0)

Structural Information

Molecular Formula
C69H128N2O23
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=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/C69H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(78)71-47(48(77)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-87-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)65(56(80)50(42-73)89-69)94-66-54(70-46(3)76)57(81)55(79)49(41-72)88-66/h37,39,47-52,54-69,72-75,77,79-86H,4-36,38,40-45H2,1-3H3,(H,70,76)(H,71,78)/b39-37+/t47-,48+,49+,50+,51+,52+,54+,55-,56-,57+,58+,59+,60?,61+,62+,63+,64-,65-,66-,67+,68-,69+/m0/s1
InChIKey
BIDGDAHARPMCIU-LLSSOVTJSA-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]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1352.8907 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1353.8980 367.1
[M+Na]+ 1375.8799 363.5
[M-H]- 1351.8834 364.7
[M+NH4]+ 1370.9245 365.8
[M+K]+ 1391.8539 361.0
[M+H-H2O]+ 1335.8880 359.6
[M+HCOO]- 1397.8889 364.7
[M+CH3COO]- 1411.9046 365.5
[M+Na-2H]- 1373.8654 401.9
[M]+ 1352.8902 367.0
[M]- 1352.8912 367.0
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.