CID 71540085

2fy852ep2z

Structural Information

Molecular Formula
C42H81NO9
SMILES
CCCCCCCCCCCCCCCC[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](CCCC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C42H81NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,34-40,42,44-49H,3-19,21,23-33H2,1-2H3,(H,43,50)/b22-20-/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
InChIKey
RAYFBAALDWZZOU-CPKMPPPWSA-N
Compound name
(2R)-2-hydroxy-N-[(Z,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

743.5911 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.59838 283.2
[M+Na]+ 766.58032 283.7
[M-H]- 742.58382 275.2
[M+NH4]+ 761.62492 279.0
[M+K]+ 782.55426 286.1
[M+H-H2O]+ 726.58836 279.8
[M+HCOO]- 788.58930 279.9
[M+CH3COO]- 802.60495 284.2
[M+Na-2H]- 764.56577 260.7
[M]+ 743.59055 275.9
[M]- 743.59165 275.9
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.