CID 5319322

Medicagol

Structural Information

Molecular Formula
C16H8O6
SMILES
C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O
InChI
InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2
InChIKey
URMVEUAWRUQHON-UHFFFAOYSA-N
Compound name
16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

135
Patents

296.03207 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.03935 156.1
[M+Na]+ 319.02129 170.9
[M-H]- 295.02479 167.3
[M+NH4]+ 314.06589 173.7
[M+K]+ 334.99523 171.1
[M+H-H2O]+ 279.02933 152.9
[M+HCOO]- 341.03027 176.0
[M+CH3COO]- 355.04592 171.5
[M+Na-2H]- 317.00674 165.7
[M]+ 296.03152 167.1
[M]- 296.03262 167.1
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

patents stripe