CID 71540084

Bg44qj9vq2

Structural Information

Molecular Formula
C44H85NO9
SMILES
CCCCCCCCCCCCCCCCCC[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/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,36-42,44,46-51H,3-21,23,25-35H2,1-2H3,(H,45,52)/b24-22-/t36-,37+,38+,39+,40+,41-,42+,44+/m0/s1
InChIKey
SHWNCICBDWSAAF-HRXAKBBOSA-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]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.62244 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.62972 289.5
[M+Na]+ 794.61166 289.6
[M-H]- 770.61516 280.7
[M+NH4]+ 789.65626 285.2
[M+K]+ 810.58560 292.8
[M+H-H2O]+ 754.61970 285.8
[M+HCOO]- 816.62064 285.3
[M+CH3COO]- 830.63629 289.4
[M+Na-2H]- 792.59711 266.1
[M]+ 771.62189 282.3
[M]- 771.62299 282.3
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.