CID 163063869

[(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] hexanoate

Structural Information

Molecular Formula
C44H62O5
SMILES
CCCCCC(=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/C44H62O5/c1-11-12-13-24-40(47)49-31-36(25-26-39-35(5)27-37(45)28-42(39,6)7)23-17-21-33(3)19-15-14-18-32(2)20-16-22-34(4)41(48)44(10)30-38(46)29-43(44,8)9/h14-23,37-38,45-46H,11-13,24,27-31H2,1-10H3/b15-14+,20-16+,21-17+,32-18+,33-19+,34-22+,36-23-/t37-,38+,44+/m1/s1
InChIKey
UFJHVUSMBZODAC-XBXWJTEKSA-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] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.4597 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.46698 263.6
[M+Na]+ 693.44892 266.2
[M-H]- 669.45242 262.9
[M+NH4]+ 688.49352 272.6
[M+K]+ 709.42286 253.9
[M+H-H2O]+ 653.45696 255.2
[M+HCOO]- 715.45790 268.7
[M+CH3COO]- 729.47355 269.6
[M+Na-2H]- 691.43437 247.3
[M]+ 670.45915 258.7
[M]- 670.46025 258.7
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.