CID 101623850

20449-88-1

Structural Information

Molecular Formula
C57H98O9
SMILES
CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@@H]2O[C@@H]2CCCCC)COC(=O)CCCCCCC/C=C\C[C@@H]3O[C@@H]3CCCCC
InChI
InChI=1S/C57H98O9/c1-4-7-28-37-49-52(64-49)40-31-22-16-10-13-19-25-34-43-55(58)61-46-48(63-57(60)45-36-27-21-15-12-18-24-33-42-54-51(66-54)39-30-9-6-3)47-62-56(59)44-35-26-20-14-11-17-23-32-41-53-50(65-53)38-29-8-5-2/h22-24,31-33,48-54H,4-21,25-30,34-47H2,1-3H3/b31-22-,32-23-,33-24-/t49-,50-,51-,52+,53+,54+/m1/s1
InChIKey
VUVSVEQLMRNDMO-GNXDZCFSSA-N
Compound name
2,3-bis[[(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy]propyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.72107 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.72835 331.8
[M+Na]+ 949.71029 340.1
[M-H]- 925.71379 324.3
[M+NH4]+ 944.75489 341.0
[M+K]+ 965.68423 342.7
[M+H-H2O]+ 909.71833 338.3
[M+HCOO]- 971.71927 343.4
[M+CH3COO]- 985.73492 297.9
[M+Na-2H]- 947.69574 320.7
[M]+ 926.72052 348.9
[M]- 926.72162 348.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.