CID 163094368

[(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] dodecanoate

Structural Information

Molecular Formula
C52H78O5
SMILES
CCCCCCCCCCCC(=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/C52H78O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h20-29,31-33,45-47,53-54H,11-19,30,34-38H2,1-10H3/b21-20+,26-22+,28-23+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1
InChIKey
IGIZEJMGIZMFNB-XCIBEMBJSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.5849 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.59218 272.5
[M+Na]+ 805.57412 283.0
[M-H]- 781.57762 270.1
[M+NH4]+ 800.61872 282.2
[M+K]+ 821.54806 285.7
[M+H-H2O]+ 765.58216 274.4
[M+HCOO]- 827.58310 278.0
[M+CH3COO]- 841.59875 297.0
[M+Na-2H]- 803.55957 258.6
[M]+ 782.58435 269.8
[M]- 782.58545 269.8
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.