CID 20057343

Tetrahexosylceramide (d18:1/12:0)

Structural Information

Molecular Formula
C56H102N2O23
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C56H102N2O23/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(64)34(58-40(65)27-25-23-21-18-13-11-9-7-5-2)32-74-54-47(71)45(69)50(38(30-61)77-54)79-55-48(72)46(70)51(39(31-62)78-55)80-56-49(73)52(43(67)37(29-60)76-56)81-53-41(57-33(3)63)44(68)42(66)36(28-59)75-53/h24,26,34-39,41-56,59-62,64,66-73H,4-23,25,27-32H2,1-3H3,(H,57,63)(H,58,65)/b26-24+/t34-,35+,36+,37+,38+,39+,41+,42-,43-,44+,45+,46+,47?,48+,49+,50+,51-,52-,53-,54+,55-,56+/m0/s1
InChIKey
MJVVJMMBLSKMDU-QVQHRZDJSA-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]dodecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1170.6874 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.6947 336.3
[M+Na]+ 1193.6766 332.4
[M-H]- 1169.6801 333.5
[M+NH4]+ 1188.7212 335.1
[M+K]+ 1209.6506 331.8
[M+H-H2O]+ 1153.6847 329.8
[M+HCOO]- 1215.6856 334.7
[M+CH3COO]- 1229.7013 336.3
[M+Na-2H]- 1191.6621 370.1
[M]+ 1170.6869 336.4
[M]- 1170.6879 336.4
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.