CID 20057315

Trihexosylceramide (d18:1/16:0)

Structural Information

Molecular Formula
C52H97NO18
SMILES
CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C52H97NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(57)35(53-40(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-66-50-46(64)43(61)48(38(32-55)68-50)71-52-47(65)44(62)49(39(33-56)69-52)70-51-45(63)42(60)41(59)37(31-54)67-51/h27,29,35-39,41-52,54-57,59-65H,3-26,28,30-34H2,1-2H3,(H,53,58)/b29-27+
InChIKey
MGOOTGNGBOPVIV-ORIPQNMZSA-N
Compound name
N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
5
Annotation Hits

0
References

25
Patents

1023.6706 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.6779 312.8
[M+Na]+ 1046.6598 310.9
[M-H]- 1022.6633 307.9
[M+NH4]+ 1041.7044 311.6
[M+K]+ 1062.6338 307.7
[M+H-H2O]+ 1006.6679 303.4
[M+HCOO]- 1068.6688 311.8
[M+CH3COO]- 1082.6845 314.1
[M+Na-2H]- 1044.6453 342.5
[M]+ 1023.6701 314.2
[M]- 1023.6711 314.2
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.