CID 2826714

383187-82-4

Structural Information

Molecular Formula
C39H77NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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](CCCCC)O)O
InChI
InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1
InChIKey
MPKIDHIOYNMFES-CLTBVUQJSA-N
Compound name
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

63
Patents

703.5598 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.56708 276.7
[M+Na]+ 726.54902 277.0
[M-H]- 702.55252 268.9
[M+NH4]+ 721.59362 272.1
[M+K]+ 742.52296 278.6
[M+H-H2O]+ 686.55706 273.4
[M+HCOO]- 748.55800 273.6
[M+CH3COO]- 762.57365 277.2
[M+Na-2H]- 724.53447 254.7
[M]+ 703.55925 269.3
[M]- 703.56035 269.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe