CID 145982057

Chembl4277975

Structural Information

Molecular Formula
C29H34O5
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)/C=C/C5=CC=CC=C5)C)O)O)C
InChI
InChI=1S/C29H34O5/c1-16-13-20-23-21(27(23,4)5)14-18(3)28(25(20)32)15-17(2)26(29(28,33)24(16)31)34-22(30)12-11-19-9-7-6-8-10-19/h6-13,15,18,20-21,23-24,26,31,33H,14H2,1-5H3/b12-11+/t18-,20+,21-,23+,24-,26+,28+,29+/m1/s1
InChIKey
LMMNHVMTPTZFKO-KIFIDDBUSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.24063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24791 203.8
[M+Na]+ 485.22985 212.9
[M-H]- 461.23335 212.3
[M+NH4]+ 480.27445 215.5
[M+K]+ 501.20379 209.1
[M+H-H2O]+ 445.23789 202.5
[M+HCOO]- 507.23883 212.2
[M+CH3COO]- 521.25448 210.8
[M+Na-2H]- 483.21530 202.5
[M]+ 462.24008 205.3
[M]- 462.24118 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.