CID 155923795

[(1r,4s,5r,9s,10r,12s)-13-[(1r)-1,2-dihydroxyethyl]-5,9-dimethyl-6-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl benzoate

Structural Information

Molecular Formula
C28H38O5
SMILES
C[C@@]12CCC(=O)[C@@]([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(C4)[C@H](CO)O)(C)COC(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H38O5/c1-26-11-10-24(31)27(2,17-33-25(32)18-6-4-3-5-7-18)22(26)9-13-28-12-8-19(14-23(26)28)20(15-28)21(30)16-29/h3-7,19-23,29-30H,8-17H2,1-2H3/t19-,20?,21-,22-,23-,26+,27-,28+/m0/s1
InChIKey
PLQBTPPANLYJJC-FORDYIDWSA-N
Compound name
[(1R,4S,5R,9S,10R,12S)-13-[(1R)-1,2-dihydroxyethyl]-5,9-dimethyl-6-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.2719 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27918 209.0
[M+Na]+ 477.26112 208.2
[M-H]- 453.26462 206.3
[M+NH4]+ 472.30572 225.9
[M+K]+ 493.23506 203.4
[M+H-H2O]+ 437.26916 198.1
[M+HCOO]- 499.27010 205.4
[M+CH3COO]- 513.28575 211.8
[M+Na-2H]- 475.24657 211.4
[M]+ 454.27135 205.5
[M]- 454.27245 205.5
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.