CID 42607787

Derriobtusone b

Structural Information

Molecular Formula
C19H12O6
SMILES
COC1=C(OC2=C1C=CC3=C2C=CO3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C19H12O6/c1-21-18-12-3-5-13-11(6-7-22-13)17(12)25-19(18)16(20)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3
InChIKey
OWIYWIPWFKXOFC-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-(3-methoxyfuro[2,3-e][1]benzofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.0634 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07068 170.4
[M+Na]+ 359.05262 182.8
[M-H]- 335.05612 184.8
[M+NH4]+ 354.09722 187.2
[M+K]+ 375.02656 184.2
[M+H-H2O]+ 319.06066 168.5
[M+HCOO]- 381.06160 192.3
[M+CH3COO]- 395.07725 185.3
[M+Na-2H]- 357.03807 175.0
[M]+ 336.06285 182.7
[M]- 336.06395 182.7
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