CID 132487835

Chembl4207818

Structural Information

Molecular Formula
C45H85NO9
SMILES
CCCCCCCCCCCCCCCCCCC[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=C/CC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C45H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(49)44(53)46-37(36-54-45-43(52)42(51)41(50)40(35-47)55-45)38(48)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,31,33,37-43,45,47-52H,3-22,24,26-30,32,34-36H2,1-2H3,(H,46,53)/b25-23-,33-31+/t37-,38+,39+,40+,41+,42-,43+,45+/m0/s1
InChIKey
PHLYNRSKAQOEAG-HTVOZPDWSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.62244 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.62972 289.6
[M+Na]+ 806.61166 290.2
[M-H]- 782.61516 281.3
[M+NH4]+ 801.65626 285.7
[M+K]+ 822.58560 293.4
[M+H-H2O]+ 766.61970 286.0
[M+HCOO]- 828.62064 286.0
[M+CH3COO]- 842.63629 291.1
[M+Na-2H]- 804.59711 266.5
[M]+ 783.62189 282.4
[M]- 783.62299 282.4
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

No patent data available for this compound.