CID 10961548

(diacetoxy-trimethyl-methylene-oxo-[?]yl) acetate

Structural Information

Molecular Formula
C26H36O7
SMILES
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)OC(=O)C)C(=O)C4=C)OC(=O)C)C)(C)C
InChI
InChI=1S/C26H36O7/c1-13-17-8-9-18-25(7)19(24(5,6)11-10-20(25)31-14(2)27)12-21(32-15(3)28)26(18,22(13)30)23(17)33-16(4)29/h17-21,23H,1,8-12H2,2-7H3/t17-,18-,19+,20+,21+,23+,25-,26-/m0/s1
InChIKey
AXJMDVBISSHYGL-WFYXJCEMSA-N
Compound name
[(1R,2R,4R,8R,9R,10S,13S,16R)-2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.2461 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.25338 203.0
[M+Na]+ 483.23532 207.7
[M-H]- 459.23882 205.8
[M+NH4]+ 478.27992 222.3
[M+K]+ 499.20926 205.3
[M+H-H2O]+ 443.24336 199.3
[M+HCOO]- 505.24430 208.3
[M+CH3COO]- 519.25995 238.4
[M+Na-2H]- 481.22077 199.9
[M]+ 460.24555 204.6
[M]- 460.24665 204.6
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.