CID 162673397

Chembl4794094

Structural Information

Molecular Formula
C20H22O7
SMILES
C/C=C(/C)\C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O
InChI
InChI=1S/C20H22O7/c1-5-9(2)17(21)25-13-7-11-6-12(24-19(11)23)8-20(4)16(27-20)15-14(13)10(3)18(22)26-15/h5-6,12-16H,3,7-8H2,1-2,4H3/b9-5-/t12-,13-,14+,15-,16-,20+/m0/s1
InChIKey
QXRZYYIOSHQUKY-VMYHEUCCSA-N
Compound name
[(1R,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.13657 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 177.5
[M+Na]+ 397.12579 187.2
[M-H]- 373.12929 182.4
[M+NH4]+ 392.17039 187.9
[M+K]+ 413.09973 187.0
[M+H-H2O]+ 357.13383 180.1
[M+HCOO]- 419.13477 186.7
[M+CH3COO]- 433.15042 218.0
[M+Na-2H]- 395.11124 177.5
[M]+ 374.13602 184.4
[M]- 374.13712 184.4
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.