CID 163099939

[(1s,2z,4s,8r,9r,11r,12s)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (z)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C20H26O7
SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](C[C@](O2)(/C(=C\[C@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C
InChI
InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15-,16-,19+,20-/m0/s1
InChIKey
WGVJNQGTZSPMCY-GEYOPIBESA-N
Compound name
[(1S,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.16785 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 216.3
[M+Na]+ 401.15707 216.2
[M-H]- 377.16057 215.4
[M+NH4]+ 396.20167 215.5
[M+K]+ 417.13101 214.5
[M+H-H2O]+ 361.16511 207.0
[M+HCOO]- 423.16605 215.7
[M+CH3COO]- 437.18170 215.8
[M+Na-2H]- 399.14252 215.7
[M]+ 378.16730 215.4
[M]- 378.16840 215.4
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.