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]+ 301.070676 158.3
[M+Na]+ 323.052618 168.4
[M-H]- 299.056124 167.1
[M+NH4]+ 318.097223 176.8
[M+K]+ 339.026558 168.7
[M+H-H2O]+ 283.060660 154.9
[M+HCOO]- 345.061601 171.0
[M+CH3COO]- 359.077251 171.1
[M+Na-2H]- 321.038066 165.4
[M]+ 300.06285142 162.2
[M]- 300.06394858 162.2
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.