CID 162885861

[(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (z)-octadec-9-enoate

Structural Information

Molecular Formula
C58H88O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)C
InChI
InChI=1S/C58H88O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-56(59)60-53-45-52(7)55(58(10,11)46-53)43-41-50(5)37-30-35-48(3)33-28-27-32-47(2)34-29-36-49(4)40-42-54-51(6)38-31-44-57(54,8)9/h19-20,27-30,32-37,40-43,53H,12-18,21-26,31,38-39,44-46H2,1-11H3/b20-19-,28-27+,34-29+,35-30+,42-40+,43-41+,47-32+,48-33+,49-36+,50-37+/t53-/m1/s1
InChIKey
QAOOANGNCMDMQG-GIVWXHECSA-N
Compound name
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.6784 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.68568 286.7
[M+Na]+ 839.66762 300.1
[M-H]- 815.67112 280.1
[M+NH4]+ 834.71222 297.2
[M+K]+ 855.64156 303.7
[M+H-H2O]+ 799.67566 289.4
[M+HCOO]- 861.67660 296.4
[M+CH3COO]- 875.69225 307.7
[M+Na-2H]- 837.65307 272.8
[M]+ 816.67785 285.5
[M]- 816.67895 285.5
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.