CID 131975

136565-26-9

Structural Information

Molecular Formula
C27H36O4
SMILES
C[C@@]12CC[C@@]3(C1)[C@H](C[C@@H]([C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2=O
InChI
InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24-,25+,26-,27-/m1/s1
InChIKey
CFPMRJFTBKYCRR-WBQBDWMHSA-N
Compound name
[(1R,2R,6R,7S,8S,10R,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

8
Patents

424.26135 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26863 204.8
[M+Na]+ 447.25057 213.0
[M+NH4]+ 442.29517 218.5
[M+K]+ 463.22451 200.2
[M-H]- 423.25407 207.6
[M+Na-2H]- 445.23602 209.7
[M]+ 424.26080 207.3
[M]- 424.26190 207.3
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.