CID 155924574

[(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 (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C26H40O5
SMILES
C/C=C(\C)/C(=O)OC[C@]1([C@H]2CC[C@@]34CC[C@@H](C[C@H]3[C@@]2(CCC1=O)C)C(C4)[C@H](CO)O)C
InChI
InChI=1S/C26H40O5/c1-5-16(2)23(30)31-15-25(4)20-7-11-26-10-6-17(18(13-26)19(28)14-27)12-21(26)24(20,3)9-8-22(25)29/h5,17-21,27-28H,6-15H2,1-4H3/b16-5+/t17-,18?,19-,20-,21-,24+,25-,26+/m0/s1
InChIKey
YWFGMHHGYOQXBO-FZLPMLSGSA-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 (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.28757 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 206.5
[M+Na]+ 455.27679 205.5
[M-H]- 431.28029 200.4
[M+NH4]+ 450.32139 224.9
[M+K]+ 471.25073 201.1
[M+H-H2O]+ 415.28483 199.2
[M+HCOO]- 477.28577 201.2
[M+CH3COO]- 491.30142 232.1
[M+Na-2H]- 453.26224 207.1
[M]+ 432.28702 203.6
[M]- 432.28812 203.6
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.