CID 163057383

[(1r,3s,6s)-6-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] hexadecanoate

Structural Information

Molecular Formula
C72H116O5
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@]2([C@@](O2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]3C(=C[C@@H](CC3(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C
InChI
InChI=1S/C72H116O5/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-67(73)75-64-55-63(7)66(69(8,9)56-64)52-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)53-54-72-70(10,11)57-65(58-71(72,12)77-72)76-68(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,64-66H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,52-51+,54-53+,59-43+,60-44+,61-47+,62-48+/t64-,65-,66-,71+,72-/m0/s1
InChIKey
SGMOAWIYDVJCSH-COGYJENXSA-N
Compound name
[(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1060.8823 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.8896 334.6
[M+Na]+ 1083.8715 346.4
[M-H]- 1059.8750 328.1
[M+NH4]+ 1078.9161 349.7
[M+K]+ 1099.8455 355.2
[M+H-H2O]+ 1043.8796 339.5
[M+HCOO]- 1105.8805 340.9
[M+CH3COO]- 1119.8962 341.7
[M+Na-2H]- 1081.8570 318.1
[M]+ 1060.8818 343.0
[M]- 1060.8828 343.0
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.