CID 91820462

1alpha-hydroxy-maackiain

Structural Information

Molecular Formula
C16H12O6
SMILES
C1[C@@H]2[C@H](C3(C=CC(=O)C=C3O1)O)OC4=CC5=C(C=C24)OCO5
InChI
InChI=1S/C16H12O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h1-5,10,15,18H,6-7H2/t10-,15+,16?/m0/s1
InChIKey
OUWPRTKEQQGVLY-DYIOSXRMSA-N
Compound name
(1R,12R)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,14,17-pentaen-16-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

300.0634 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 162.3
[M+Na]+ 323.05262 174.6
[M+NH4]+ 318.09722 172.6
[M+K]+ 339.02656 172.1
[M-H]- 299.05612 169.3
[M+Na-2H]- 321.03807 162.6
[M]+ 300.06285 166.2
[M]- 300.06395 166.2
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.