CID 11686447

Avrainvilloside

Structural Information

Molecular Formula
C45H87NO9
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3/t38-,39-,42-,43+,44-,45+/m1/s1
InChIKey
KJILUUUMZVFMFK-QOSRUJHKSA-N
Compound name
[(2S)-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

785.63806 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.64534 293.7
[M+Na]+ 808.62728 296.3
[M-H]- 784.63078 284.1
[M+NH4]+ 803.67188 293.8
[M+K]+ 824.60122 298.7
[M+H-H2O]+ 768.63532 292.7
[M+HCOO]- 830.63626 296.2
[M+CH3COO]- 844.65191 296.4
[M+Na-2H]- 806.61273 271.4
[M]+ 785.63751 289.3
[M]- 785.63861 289.3
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.