CID 44260088

Benthamianin

Structural Information

Molecular Formula
C17H12O8
SMILES
COC1=C(C2=C(C=C1O)OC3=C(C2=O)OCC4=C3C=CC(=C4O)O)O
InChI
InChI=1S/C17H12O8/c1-23-16-9(19)4-10-11(13(16)21)14(22)17-15(25-10)6-2-3-8(18)12(20)7(6)5-24-17/h2-4,18-21H,5H2,1H3
InChIKey
PXMLYJQOBCTZQP-UHFFFAOYSA-N
Compound name
3,4,8,10-tetrahydroxy-9-methoxy-5H-isochromeno[4,3-b]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

344.05322 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06050 172.4
[M+Na]+ 367.04244 183.8
[M-H]- 343.04594 176.7
[M+NH4]+ 362.08704 184.1
[M+K]+ 383.01638 182.7
[M+H-H2O]+ 327.05048 165.1
[M+HCOO]- 389.05142 185.2
[M+CH3COO]- 403.06707 183.5
[M+Na-2H]- 365.02789 179.4
[M]+ 344.05267 178.3
[M]- 344.05377 178.3
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