CID 70679064

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

Structural Information

Molecular Formula
C47H91NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(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/C47H91NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h31,34,38-45,47,49-54H,4-30,32-33,35-37H2,1-3H3,(H,48,55)/b34-31+/t39-,40+,41?,42+,43+,44-,45+,47+/m0/s1
InChIKey
GOZDNAZKCNCLCV-WYXPLTMESA-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]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.6694 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.67668 297.3
[M+Na]+ 836.65862 297.5
[M-H]- 812.66212 288.9
[M+NH4]+ 831.70322 294.6
[M+K]+ 852.63256 302.5
[M+H-H2O]+ 796.66666 294.0
[M+HCOO]- 858.66760 289.6
[M+CH3COO]- 872.68325 298.0
[M+Na-2H]- 834.64407 273.6
[M]+ 813.66885 290.8
[M]- 813.66995 290.8
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.