CID 9929182

Sch49210

Structural Information

Molecular Formula
C20H16O7
SMILES
C1C[C@H]([C@@]23[C@@]([C@H]1O)(O2)C(=O)[C@@H]4[C@H](C35OC6=CC=CC7=C6C(=CC=C7)O5)O4)O
InChI
InChI=1S/C20H16O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-6,12-13,15,17,21-22H,7-8H2/t12-,13+,15+,17+,18-,19-/m0/s1
InChIKey
JBMAWELOWLUVHE-APMPMNJCSA-N
Compound name
(1'R,3'S,5'R,7'S,8'R,11'S)-8',11'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodecane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0896 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09688 182.5
[M+Na]+ 391.07882 191.7
[M-H]- 367.08232 192.1
[M+NH4]+ 386.12342 187.4
[M+K]+ 407.05276 197.0
[M+H-H2O]+ 351.08686 174.7
[M+HCOO]- 413.08780 183.4
[M+CH3COO]- 427.10345 190.0
[M+Na-2H]- 389.06427 189.9
[M]+ 368.08905 190.2
[M]- 368.09015 190.2
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.