CID 11131193

Sophoracoumestan b

Structural Information

Molecular Formula
C17H10O7
SMILES
COC1=C(C=CC2=C1OC(=O)C3=C2OC4=CC5=C(C=C43)OCO5)O
InChI
InChI=1S/C17H10O7/c1-20-16-9(18)3-2-7-14-13(17(19)24-15(7)16)8-4-11-12(22-6-21-11)5-10(8)23-14/h2-5,18H,6H2,1H3
InChIKey
WFBFYJLFWIJBFD-UHFFFAOYSA-N
Compound name
16-hydroxy-17-methoxy-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
1
Annotation Hits

0
References

0
Patents

326.04266 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04994 164.5
[M+Na]+ 349.03188 179.2
[M-H]- 325.03538 175.9
[M+NH4]+ 344.07648 181.0
[M+K]+ 365.00582 180.1
[M+H-H2O]+ 309.03992 161.1
[M+HCOO]- 371.04086 184.0
[M+CH3COO]- 385.05651 179.5
[M+Na-2H]- 347.01733 173.1
[M]+ 326.04211 177.6
[M]- 326.04321 177.6
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.