CID 73950887

[(2r,4r,7s,9r,10z,13r,15s,16s)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C29H36O5
SMILES
C[C@H]1C[C@]2(C([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)C)OC(=O)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(31)18(2)16-29(23,25(17)32)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,31H,13-14,16H2,1-5H3/b12-11+,17-15-/t18-,20-,21+,23?,24-,26+,28+,29+/m0/s1
InChIKey
OMBNGHNNZSKBRK-QOYUJADGSA-N
Compound name
[(2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.2563 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.26358 201.2
[M+Na]+ 487.24552 208.0
[M-H]- 463.24902 206.7
[M+NH4]+ 482.29012 205.5
[M+K]+ 503.21946 209.1
[M+H-H2O]+ 447.25356 203.1
[M+HCOO]- 509.25450 206.9
[M+CH3COO]- 523.27015 235.3
[M+Na-2H]- 485.23097 199.1
[M]+ 464.25575 207.5
[M]- 464.25685 207.5
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.