CID 463005

Rd4-2055

Structural Information

Molecular Formula
C46H58O9
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C)C
InChI
InChI=1S/C46H58O9/c1-6-7-8-9-10-11-12-13-20-25-36(47)55-45-28-31(3)44-27-30(2)40(54-42(51)33-23-18-15-19-24-33)46(44,52)38(48)34(26-35(39(44)49)37(45)43(45,4)5)29-53-41(50)32-21-16-14-17-22-32/h14-19,21-24,26-27,31,35,37-38,40,48,52H,6-13,20,25,28-29H2,1-5H3/t31-,35+,37-,38-,40+,44+,45+,46+/m1/s1
InChIKey
IBOVEWDDHMBVNW-QEIFUBEOSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-benzoyloxy-12-dodecanoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.4081 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.41538 262.4
[M+Na]+ 777.39732 266.1
[M-H]- 753.40082 270.5
[M+NH4]+ 772.44192 265.4
[M+K]+ 793.37126 265.6
[M+H-H2O]+ 737.40536 259.7
[M+HCOO]- 799.40630 265.8
[M+CH3COO]- 813.42195 274.7
[M+Na-2H]- 775.38277 257.2
[M]+ 754.40755 269.2
[M]- 754.40865 269.2
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.