CID 137323894

Lycogaride c

Structural Information

Molecular Formula
C55H68O9
SMILES
C=CCCCCCCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)OC(COC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCCCCCC#C)OC(=O)CCC#CC#C[C@@H]3[C@H](O3)CCCCCCCC=C
InChI
InChI=1S/C55H68O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)63-55(45-59-52(56)42-33-24-21-30-39-49-46(60-49)36-27-18-15-12-9-6-3)64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2/h3-5,46-51,55H,1-2,7-20,27-29,33-38,42-45H2/t46-,47-,48-,49-,50-,51-/m1/s1
InChIKey
JYSJUGHVNRTIAI-MFGMJHDASA-N
Compound name
2,2-bis[7-[(2R,3R)-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoyloxy]ethyl 7-[(2R,3R)-3-oct-7-ynyloxiran-2-yl]hepta-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.4863 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.49358 117.0
[M+Na]+ 895.47552 117.9
[M-H]- 871.47902 117.7
[M+NH4]+ 890.52012 361.7
[M+K]+ 911.44946 117.4
[M+H-H2O]+ 855.48356 117.1
[M+HCOO]- 917.48450 361.7
[M+CH3COO]- 931.50015 254.4
[M+Na-2H]- 893.46097 117.0
[M]+ 872.48575 117.2
[M]- 872.48685 117.2
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.