CID 73950886

[(2r,4r,7s,9r,10z,13r,15s,16s)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-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
C29H36O6
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)/CO)C)OC(=O)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14-/t17-,20-,21+,23?,24-,26+,28+,29+/m0/s1
InChIKey
ZLHWPIKKGZWBKR-WRBFAYPNSA-N
Compound name
[(2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-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

480.2512 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.258476 202.8
[M+Na]+ 503.240418 209.1
[M-H]- 479.243924 207.1
[M+NH4]+ 498.285023 205.9
[M+K]+ 519.214358 209.9
[M+H-H2O]+ 463.248460 205.3
[M+HCOO]- 525.249401 207.3
[M+CH3COO]- 539.265051 235.5
[M+Na-2H]- 501.225866 200.9
[M]+ 480.25065142 209.2
[M]- 480.25174858 209.2
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.