CID 137323892

Lycogaride a

Structural Information

Molecular Formula
C56H72O9
SMILES
C=CCCCCCCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)OCC(OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCCCCCCC=C)OC(=O)CCC#CC#C[C@@H]3[C@H](O3)CCCCCCCC=C
InChI
InChI=1S/C56H72O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h4-6,47-52,56H,1-3,7-21,28-30,34-39,43-46H2/t47-,48-,49-,50-,51-,52-/m1/s1
InChIKey
VHYKRGDESGKCLR-JHQOLPODSA-N
Compound name
2,2-bis[7-[(2R,3R)-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoyloxy]ethyl 7-[(2R,3R)-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.51764 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.52492 361.3
[M+Na]+ 911.50686 361.4
[M-H]- 887.51036 361.2
[M+NH4]+ 906.55146 361.4
[M+K]+ 927.48080 361.5
[M+H-H2O]+ 871.51490 124.5
[M+HCOO]- 933.51584 361.5
[M+CH3COO]- 947.53149 254.9
[M+Na-2H]- 909.49231 361.1
[M]+ 888.51709 361.5
[M]- 888.51819 361.5
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.