CID 20057314

Trihexosylceramide (d18:1/9z-18:1)

Structural Information

Molecular Formula
C54H99NO18
SMILES
CCCCCCCCCCCCC/C=C/C(C(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)NC(=O)CCCCCCC/C=C/CCCCCCCC)O
InChI
InChI=1S/C54H99NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h17-18,29,31,37-41,43-54,56-59,61-67H,3-16,19-28,30,32-36H2,1-2H3,(H,55,60)/b18-17+,31-29+
InChIKey
XRPQSEBNLXORQZ-LSUSWXEESA-N
Compound name
(E)-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]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1049.6862 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.6935 323.6
[M+Na]+ 1072.6754 323.8
[M+NH4]+ 1067.7200 323.9
[M+K]+ 1088.6494 322.9
[M-H]- 1048.6789 317.9
[M+Na-2H]- 1070.6609 342.2
[M]+ 1049.6857 322.9
[M]- 1049.6867 322.9
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

patents stripe