CID 101183203

[(4s,8e,10e,12e,14e,16e,18e,20e,22e,24e,29s)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

Structural Information

Molecular Formula
C68H108O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](CC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(C[C@H](OC(=O)CCCCCCCCCCCCC)CC(=O)C)(C)C)\C)\C)/C)/C)(C)C)CC(=O)C
InChI
InChI=1S/C68H108O8/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(73)75-61(51-59(7)69)53-67(9,10)63(71)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64(72)68(11,12)54-62(52-60(8)70)76-66(74)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,61-62H,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+/t61-,62-/m1/s1
InChIKey
GLZKMOHEXKQACW-YCWVDWBYSA-N
Compound name
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.8044 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.8117 322.1
[M+Na]+ 1075.7936 332.6
[M-H]- 1051.7971 327.3
[M+NH4]+ 1070.8382 349.6
[M+K]+ 1091.7676 348.4
[M+H-H2O]+ 1035.8017 323.8
[M+HCOO]- 1097.8026 304.6
[M+CH3COO]- 1111.8183 339.6
[M+Na-2H]- 1073.7791 308.0
[M]+ 1052.8039 333.1
[M]- 1052.8049 333.1
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.