CID 10605054

Dracontioside a

Structural Information

Molecular Formula
C42H79NO9
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](/C=C/CC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C42H79NO9/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/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
InChIKey
BLFKVICPDXPVLY-XHLSDHSDSA-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]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

741.5755 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.58278 280.3
[M+Na]+ 764.56472 281.4
[M-H]- 740.56822 273.1
[M+NH4]+ 759.60932 276.4
[M+K]+ 780.53866 283.4
[M+H-H2O]+ 724.57276 277.0
[M+HCOO]- 786.57370 277.9
[M+CH3COO]- 800.58935 283.3
[M+Na-2H]- 762.55017 258.4
[M]+ 741.57495 272.8
[M]- 741.57605 272.8
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.