CID 479215

Chembl467418

Structural Information

Molecular Formula
C32H52O3
SMILES
C[C@H](CC[C@@H]1C(O1)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC(=O)C)C)C
InChI
InChI=1S/C32H52O3/c1-20(9-12-26-28(5,6)35-26)22-13-15-30(8)24-11-10-23-27(3,4)25(34-21(2)33)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26-,29-,30+,31-,32+/m1/s1
InChIKey
PLCWLUBXTCUJSK-FQWGTIQDSA-N
Compound name
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

484.39163 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.39891 209.9
[M+Na]+ 507.38085 212.9
[M-H]- 483.38435 217.1
[M+NH4]+ 502.42545 220.0
[M+K]+ 523.35479 217.4
[M+H-H2O]+ 467.38889 207.4
[M+HCOO]- 529.38983 207.0
[M+CH3COO]- 543.40548 214.2
[M+Na-2H]- 505.36630 206.6
[M]+ 484.39108 215.1
[M]- 484.39218 215.1
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.