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]+ 481.25848 202.8
[M+Na]+ 503.24042 209.1
[M-H]- 479.24392 207.1
[M+NH4]+ 498.28502 205.9
[M+K]+ 519.21436 209.9
[M+H-H2O]+ 463.24846 205.3
[M+HCOO]- 525.24940 207.3
[M+CH3COO]- 539.26505 235.5
[M+Na-2H]- 501.22587 200.9
[M]+ 480.25065 209.2
[M]- 480.25175 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.