CID 163079848

[(2z,4e,6e,8e,10e,12e,14e)-2-[2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethynyl]-16-[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenyl] butanoate

Structural Information

Molecular Formula
C42H58O5
SMILES
CCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)[C@@]1(C[C@H](CC1(C)C)O)C)\C)/C#CC2=C(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C42H58O5/c1-11-16-38(45)47-29-34(23-24-37-33(5)25-35(43)26-40(37,6)7)22-15-20-31(3)18-13-12-17-30(2)19-14-21-32(4)39(46)42(10)28-36(44)27-41(42,8)9/h12-15,17-22,35-36,43-44H,11,16,25-29H2,1-10H3/b13-12+,19-14+,20-15+,30-17+,31-18+,32-21+,34-22-/t35-,36+,42+/m1/s1
InChIKey
ICEHEIYBYNTFHE-NGDQAECNSA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethynyl]-16-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.4284 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.43568 257.0
[M+Na]+ 665.41762 260.4
[M-H]- 641.42112 256.6
[M+NH4]+ 660.46222 266.5
[M+K]+ 681.39156 248.3
[M+H-H2O]+ 625.42566 248.7
[M+HCOO]- 687.42660 263.3
[M+CH3COO]- 701.44225 264.7
[M+Na-2H]- 663.40307 241.4
[M]+ 642.42785 251.5
[M]- 642.42895 251.5
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.