CID 101277

Pachyrrhizin

Structural Information

Molecular Formula
C19H12O6
SMILES
COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2
InChI
InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3
InChIKey
PENSQRMNZZWMGV-UHFFFAOYSA-N
Compound name
6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

20
Patents

336.0634 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07068 170.5
[M+Na]+ 359.05262 183.5
[M-H]- 335.05612 184.5
[M+NH4]+ 354.09722 185.7
[M+K]+ 375.02656 184.3
[M+H-H2O]+ 319.06066 166.1
[M+HCOO]- 381.06160 191.1
[M+CH3COO]- 395.07725 185.0
[M+Na-2H]- 357.03807 177.2
[M]+ 336.06285 181.4
[M]- 336.06395 181.4
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