CID 71596005

[(2r)-diacetoxy-hydroxy-trimethyl-methylene-oxo-spiro[[?]-2,2'-oxirane]yl] 3-methylbutanoate

Structural Information

Molecular Formula
C30H44O10
SMILES
C[C@H]1CCC(=C)C[C@H]2[C@@]([C@H](C(=O)O2)C)([C@H]([C@@H]3[C@@]1([C@H](C[C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)C)O
InChI
InChI=1S/C30H44O10/c1-15(2)11-24(33)39-21-13-22(37-19(6)31)29(14-36-29)25-26(38-20(7)32)30(35)18(5)27(34)40-23(30)12-16(3)9-10-17(4)28(21,25)8/h15,17-18,21-23,25-26,35H,3,9-14H2,1-2,4-8H3/t17-,18-,21-,22+,23-,25+,26-,28-,29+,30-/m0/s1
InChIKey
FGYIOVFSSKCMBS-APBGMCKUSA-N
Compound name
[(1S,2S,3S,4R,7S,12S,13R,14S,16R,17R)-2,16-diacetyloxy-3-hydroxy-4,12,13-trimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.29346 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30074 218.2
[M+Na]+ 587.28268 223.0
[M-H]- 563.28618 221.5
[M+NH4]+ 582.32728 222.5
[M+K]+ 603.25662 225.8
[M+H-H2O]+ 547.29072 222.1
[M+HCOO]- 609.29166 218.6
[M+CH3COO]- 623.30731 251.6
[M+Na-2H]- 585.26813 213.6
[M]+ 564.29291 224.7
[M]- 564.29401 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.