CID 53693433

Schembl5959833

Structural Information

Molecular Formula
C47H93NO10
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@@H](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@@H](CCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C47H93NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-14-12-10-8-6-4-2/h38-45,47,49-55H,3-37H2,1-2H3,(H,48,56)/t38-,39+,40-,41+,42-,43-,44-,45+,47-/m0/s1
InChIKey
BOUZCHMSDNAECU-ANYALEHTSA-N
Compound name
(2S)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

831.67993 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.68721 301.6
[M+Na]+ 854.66915 299.6
[M-H]- 830.67265 292.4
[M+NH4]+ 849.71375 297.0
[M+K]+ 870.64309 305.1
[M+H-H2O]+ 814.67719 297.2
[M+HCOO]- 876.67813 291.2
[M+CH3COO]- 890.69378 298.9
[M+Na-2H]- 852.65460 276.3
[M]+ 831.67938 294.6
[M]- 831.68048 294.6
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.