CID 163057414

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

Structural Information

Molecular Formula
C48H68O5
SMILES
CCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C48H68O5/c1-11-12-13-14-15-26-46(52)53-34-40(45(51)31-44-39(6)30-42(50)33-48(44,9)10)25-19-24-36(3)21-17-16-20-35(2)22-18-23-37(4)27-28-43-38(5)29-41(49)32-47(43,7)8/h15-29,41-43,49-50H,11-14,30-34H2,1-10H3/b17-16+,22-18+,24-19+,26-15+,28-27+,35-20+,36-21+,37-23+,40-25+/t41-,42+,43-/m0/s1
InChIKey
DBTVWXCYDOGLIW-VPSZULFQSA-N
Compound name
[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-oct-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.50665 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.51393 259.0
[M+Na]+ 747.49587 270.7
[M-H]- 723.49937 258.8
[M+NH4]+ 742.54047 269.1
[M+K]+ 763.46981 271.3
[M+H-H2O]+ 707.50391 261.2
[M+HCOO]- 769.50485 266.8
[M+CH3COO]- 783.52050 285.2
[M+Na-2H]- 745.48132 247.1
[M]+ 724.50610 255.9
[M]- 724.50720 255.9
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.