CID 70679091

N-(2-hydroxypentacosanoyl)-1-o-beta-d-glucosyl-15-methylhexadecasphing-4-enine

Structural Information

Molecular Formula
C48H93NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C48H93NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-29-26-24-21-22-25-28-31-34-39(2)3/h32,35,39-46,48,50-55H,4-31,33-34,36-38H2,1-3H3,(H,49,56)/b35-32+/t40-,41+,42?,43+,44+,45-,46+,48+/m0/s1
InChIKey
CXCZMCIMDNFMSO-HUPAPQMDSA-N
Compound name
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.68506 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.69234 300.3
[M+Na]+ 850.67428 300.3
[M-H]- 826.67778 291.5
[M+NH4]+ 845.71888 297.6
[M+K]+ 866.64822 305.7
[M+H-H2O]+ 810.68232 296.9
[M+HCOO]- 872.68326 292.3
[M+CH3COO]- 886.69891 300.5
[M+Na-2H]- 848.65973 276.3
[M]+ 827.68451 293.9
[M]- 827.68561 293.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.