CID 171119199

(2s)-n-[(2s,3s,4r)-3,4-dihydroxy-16-methyl-1-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide

Structural Information

Molecular Formula
C49H97NO10
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](CCCCCCCCCCCC(C)CC)O)O)O
InChI
InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39?,40-,41+,42-,43+,44-,45-,46-,47+,49-/m0/s1
InChIKey
CWDKQZNZOJUUBP-QEXKGCFFSA-N
Compound name
(2S)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.71124 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.71852 306.2
[M+Na]+ 882.70046 304.3
[M-H]- 858.70396 297.6
[M+NH4]+ 877.74506 303.1
[M+K]+ 898.67440 311.2
[M+H-H2O]+ 842.70850 302.1
[M+HCOO]- 904.70944 292.6
[M+CH3COO]- 918.72509 304.7
[M+Na-2H]- 880.68591 280.9
[M]+ 859.71069 299.8
[M]- 859.71179 299.8
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.