CID 16072363

N-[10-(sodium oxycarbonyl)decyl]-n-octadecanoyl-1-amino-1-deoxylactitol

Structural Information

Molecular Formula
C41H79NO13
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCC(=O)O)CC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
InChI
InChI=1S/C41H79NO13/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-34(47)42(27-24-21-18-15-14-17-20-23-26-35(48)49)28-31(45)36(50)40(32(46)29-43)55-41-39(53)38(52)37(51)33(30-44)54-41/h31-33,36-41,43-46,50-53H,2-30H2,1H3,(H,48,49)
InChIKey
FAYVNKSNFHJRNJ-UHFFFAOYSA-N
Compound name
11-[octadecanoyl-[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.5551 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.56238 286.7
[M+Na]+ 816.54432 284.3
[M-H]- 792.54782 283.9
[M+NH4]+ 811.58892 285.1
[M+K]+ 832.51826 288.0
[M+H-H2O]+ 776.55236 282.9
[M+HCOO]- 838.55330 272.5
[M+CH3COO]- 852.56895 289.4
[M+Na-2H]- 814.52977 263.6
[M]+ 793.55455 280.2
[M]- 793.55565 280.2
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.