CID 10260120

N-(octadecanoyl)-1-b-lactosyl-sphing-4-enine

Structural Information

Molecular Formula
C48H91NO13
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
InChIKey
VOZHMDQUIRUFQW-LOTHNZFDSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

52
Patents

889.64905 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.65633 294.2
[M+Na]+ 912.63827 294.0
[M-H]- 888.64177 299.0
[M+NH4]+ 907.68287 299.3
[M+K]+ 928.61221 288.4
[M+H-H2O]+ 872.64631 281.4
[M+HCOO]- 934.64725 307.9
[M+CH3COO]- 948.66290 309.2
[M+Na-2H]- 910.62372 321.5
[M]+ 889.64850 298.8
[M]- 889.64960 298.8
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