CID 162902484

[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(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)-dec-2-enoate

Structural Information

Molecular Formula
C50H72O6
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\C1(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/C50H72O6/c1-11-12-13-14-15-16-17-28-47(54)56-36-42(46(53)33-45-40(5)31-43(51)34-48(45,7)8)27-21-26-38(3)23-19-18-22-37(2)24-20-25-39(4)29-30-50(55)41(6)32-44(52)35-49(50,9)10/h17-30,32,43-44,51-52,55H,11-16,31,33-36H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,30-29+,37-22+,38-23+,39-25+,42-27+/t43-,44+,50?/m1/s1
InChIKey
WCYKTJZLELFYNE-GLVWCKTMSA-N
Compound name
[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(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)-dec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.5329 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.54018 265.3
[M+Na]+ 791.52212 275.1
[M-H]- 767.52562 265.1
[M+NH4]+ 786.56672 274.3
[M+K]+ 807.49606 276.8
[M+H-H2O]+ 751.53016 266.2
[M+HCOO]- 813.53110 269.9
[M+CH3COO]- 827.54675 289.9
[M+Na-2H]- 789.50757 251.9
[M]+ 768.53235 261.5
[M]- 768.53345 261.5
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.