CID 163057379

[(2z,4e,6e,8e,10e,12e,14e,16e)-17-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[(e)-2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (e)-dec-2-enoate

Structural Information

Molecular Formula
C50H72O4
SMILES
CCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(=C[C@@H](CC1(C)C)O)C)\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C50H72O4/c1-11-12-13-14-15-16-17-28-48(53)54-37-43(30-32-47-42(6)34-45(52)36-50(47,9)10)27-21-26-39(3)23-19-18-22-38(2)24-20-25-40(4)29-31-46-41(5)33-44(51)35-49(46,7)8/h17-33,44-46,51-52H,11-16,34-37H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,31-29+,32-30+,38-22+,39-23+,40-25+,43-27-/t44-,45+,46?/m0/s1
InChIKey
GHKJJUCQVSCWKQ-ZASBTPHMSA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[(E)-2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.5431 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.55038 264.0
[M+Na]+ 759.53232 275.4
[M-H]- 735.53582 261.1
[M+NH4]+ 754.57692 271.8
[M+K]+ 775.50626 276.3
[M+H-H2O]+ 719.54036 265.3
[M+HCOO]- 781.54130 273.5
[M+CH3COO]- 795.55695 287.4
[M+Na-2H]- 757.51777 250.9
[M]+ 736.54255 260.3
[M]- 736.54365 260.3
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.