CID 102066394

[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1s,4r)-1,4-dihydroxy-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)-dodec-2-enoate

Structural Information

Molecular Formula
C52H76O6
SMILES
CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]1(C(=C[C@@H](CC1(C)C)O)C)O)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C52H76O6/c1-11-12-13-14-15-16-17-18-19-30-49(56)58-38-44(48(55)35-47-42(5)33-45(53)36-50(47,7)8)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-52(57)43(6)34-46(54)37-51(52,9)10/h19-32,34,45-46,53-54,57H,11-18,33,35-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,52-/m1/s1
InChIKey
YBRKDGDMFQLLGO-SOGJFNMNSA-N
Compound name
[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4R)-1,4-dihydroxy-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)-dodec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.5642 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.57148 271.2
[M+Na]+ 819.55342 280.6
[M-H]- 795.55692 270.3
[M+NH4]+ 814.59802 280.1
[M+K]+ 835.52736 283.2
[M+H-H2O]+ 779.56146 271.9
[M+HCOO]- 841.56240 275.0
[M+CH3COO]- 855.57805 295.1
[M+Na-2H]- 817.53887 257.1
[M]+ 796.56365 267.5
[M]- 796.56475 267.5
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.