CID 6710746

Dehydropachyrrhizone

Structural Information

Molecular Formula
C20H12O7
SMILES
COC1=C2C(=CC3=C1OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C=CO2
InChI
InChI=1S/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3
InChIKey
MSXPSNDSSMJJME-UHFFFAOYSA-N
Compound name
16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(13),2,4(8),9,15(23),16,19,21-octaen-24-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

364.0583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06558 173.7
[M+Na]+ 387.04752 186.8
[M-H]- 363.05102 186.7
[M+NH4]+ 382.09212 188.2
[M+K]+ 403.02146 188.5
[M+H-H2O]+ 347.05556 169.6
[M+HCOO]- 409.05650 189.2
[M+CH3COO]- 423.07215 187.3
[M+Na-2H]- 385.03297 181.0
[M]+ 364.05775 185.4
[M]- 364.05885 185.4
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