CID 71594906

[hydroxy-dimethyl-[(z)-2-methylbut-2-enoyl]oxy-methylene-oxo-[?]yl] 3-hydroxy-3-methyl-pentanoate

Structural Information

Molecular Formula
C26H36O8
SMILES
CCC(C)(CC(=O)O[C@@H]1C2[C@H](C3C=C[C@H]([C@]3([C@H](C1C(=C)C(=O)O2)OC(=O)/C(=C\C)/C)C)O)C)O
InChI
InChI=1S/C26H36O8/c1-8-13(3)23(29)34-22-19-15(5)24(30)33-20(14(4)16-10-11-17(27)26(16,22)7)21(19)32-18(28)12-25(6,31)9-2/h8,10-11,14,16-17,19-22,27,31H,5,9,12H2,1-4,6-7H3/b13-8-/t14-,16?,17+,19?,20?,21-,22-,25?,26-/m0/s1
InChIKey
DZOVUORDSORHNN-RIBPQXHKSA-N
Compound name
[(2S,3S,4R,8S,13S)-4-hydroxy-3,8-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-11-oxo-10-oxatricyclo[7.3.1.03,7]tridec-5-en-13-yl] 3-hydroxy-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.24103 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24831 207.3
[M+Na]+ 499.23025 210.3
[M-H]- 475.23375 209.4
[M+NH4]+ 494.27485 218.7
[M+K]+ 515.20419 212.5
[M+H-H2O]+ 459.23829 205.6
[M+HCOO]- 521.23923 212.6
[M+CH3COO]- 535.25488 237.2
[M+Na-2H]- 497.21570 204.0
[M]+ 476.24048 208.7
[M]- 476.24158 208.7
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.