CID 13932675

[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(1s,4s,6r)-2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate

Structural Information

Molecular Formula
C68H108O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H]1CC([C@@]2(O[C@@]2(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)OC(=O)CCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C68H108O6/c1-13-15-17-19-21-23-25-27-29-31-33-45-61(69)71-59-51-63(7,8)67(65(11,53-59)73-67)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-68-64(9,10)52-60(54-66(68,12)74-68)72-62(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,59-60H,13-34,45-46,51-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t59-,60-,65+,66+,67-,68-/m0/s1
InChIKey
NCFDJDBFEOAGAU-SSPSLKKNSA-N
Compound name
[(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.8146 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.8219 331.6
[M+Na]+ 1043.8038 343.6
[M-H]- 1019.8073 328.2
[M+NH4]+ 1038.8484 346.0
[M+K]+ 1059.7778 349.2
[M+H-H2O]+ 1003.8119 338.1
[M+HCOO]- 1065.8128 341.3
[M+CH3COO]- 1079.8285 320.1
[M+Na-2H]- 1041.7893 319.7
[M]+ 1020.8141 344.7
[M]- 1020.8151 344.7
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.