CID 132522595

[(2z,4e,6e,8e,10e,12e,14z,16e)-15-(acetyloxymethyl)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[(e)-2-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6,11-dimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (e)-dec-2-enoate

Structural Information

Molecular Formula
C52H74O7
SMILES
CCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/COC(=O)C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C52H74O7/c1-11-12-13-14-15-16-17-28-48(56)58-38-44(31-32-52-50(8,9)35-46(55)36-51(52,10)59-52)27-21-25-40(3)23-19-18-22-39(2)24-20-26-43(37-57-42(5)53)29-30-47-41(4)33-45(54)34-49(47,6)7/h17-33,45-47,54-55H,11-16,34-38H2,1-10H3/b19-18+,24-20+,25-21+,28-17+,30-29+,32-31+,39-22+,40-23+,43-26-,44-27-/t45-,46-,47-,51+,52-/m0/s1
InChIKey
LQEAEODLIWWIFW-QGDBLCQUSA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14Z,16E)-15-(acetyloxymethyl)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-6,11-dimethylheptadeca-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

810.54346 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.55074 276.8
[M+Na]+ 833.53268 289.5
[M-H]- 809.53618 277.9
[M+NH4]+ 828.57728 289.5
[M+K]+ 849.50662 290.3
[M+H-H2O]+ 793.54072 281.5
[M+HCOO]- 855.54166 287.8
[M+CH3COO]- 869.55731 294.2
[M+Na-2H]- 831.51813 265.6
[M]+ 810.54291 281.6
[M]- 810.54401 281.6
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.