CID 131675307

474943-80-1

Structural Information

Molecular Formula
C42H79NO13
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36-,37+,38+,39+,40+,41+,42-/m0/s1
InChIKey
KNWHKVBHCLQVFX-CZUYTOTJSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

22
Patents

805.5551 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.56238 277.7
[M+Na]+ 828.54432 277.4
[M-H]- 804.54782 272.3
[M+NH4]+ 823.58892 281.0
[M+K]+ 844.51826 272.7
[M+H-H2O]+ 788.55236 265.2
[M+HCOO]- 850.55330 292.0
[M+CH3COO]- 864.56895 294.1
[M+Na-2H]- 826.52977 304.5
[M]+ 805.55455 282.0
[M]- 805.55565 282.0
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.