CID 14630492

Sophoracoumestan a

Structural Information

Molecular Formula
C20H14O5
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3
InChIKey
JOMJKDWBAPDZIF-UHFFFAOYSA-N
Compound name
17-hydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-21-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

334.08414 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09142 173.3
[M+Na]+ 357.07336 188.4
[M-H]- 333.07686 183.7
[M+NH4]+ 352.11796 191.0
[M+K]+ 373.04730 186.5
[M+H-H2O]+ 317.08140 166.3
[M+HCOO]- 379.08234 191.5
[M+CH3COO]- 393.09799 187.3
[M+Na-2H]- 355.05881 183.2
[M]+ 334.08359 183.2
[M]- 334.08469 183.2
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

patents stripe