CID 42608129

Breverin

Structural Information

Molecular Formula
C18H16O7
SMILES
CC1=C(C=C(C2=C1OC(CC2=O)C3=CC(=O)C(=CC3=O)OC)O)OC
InChI
InChI=1S/C18H16O7/c1-8-14(23-2)6-12(21)17-13(22)7-15(25-18(8)17)9-4-11(20)16(24-3)5-10(9)19/h4-6,15,21H,7H2,1-3H3
InChIKey
JBSVSRAOSBYWPO-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-7-methoxy-8-methyl-4-oxo-2,3-dihydrochromen-2-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.0896 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 173.6
[M+Na]+ 367.07882 183.6
[M-H]- 343.08232 181.7
[M+NH4]+ 362.12342 186.6
[M+K]+ 383.05276 182.2
[M+H-H2O]+ 327.08686 166.0
[M+HCOO]- 389.08780 191.2
[M+CH3COO]- 403.10345 213.7
[M+Na-2H]- 365.06427 175.3
[M]+ 344.08905 178.7
[M]- 344.09015 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe