CID 616064

Neobyakangelicol

Structural Information

Molecular Formula
C17H16O6
SMILES
CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
InChI
InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3
InChIKey
UBAMGTKSOKGECF-UHFFFAOYSA-N
Compound name
9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

28
Patents

316.0947 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 169.1
[M+Na]+ 339.08392 179.3
[M-H]- 315.08742 175.7
[M+NH4]+ 334.12852 184.5
[M+K]+ 355.05786 178.7
[M+H-H2O]+ 299.09196 163.3
[M+HCOO]- 361.09290 188.7
[M+CH3COO]- 375.10855 205.9
[M+Na-2H]- 337.06937 173.7
[M]+ 316.09415 178.5
[M]- 316.09525 178.5
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