CID 31161

Pedalitin

Structural Information

Molecular Formula
C16H12O7
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
InChIKey
QWUHUBDKQQPMQG-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

72
Patents

316.0583 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.065576 167.0
[M+Na]+ 339.047518 178.0
[M-H]- 315.051024 172.1
[M+NH4]+ 334.092123 179.1
[M+K]+ 355.021458 175.4
[M+H-H2O]+ 299.055560 159.7
[M+HCOO]- 361.056501 184.7
[M+CH3COO]- 375.072151 200.4
[M+Na-2H]- 337.032966 171.5
[M]+ 316.05775142 171.2
[M]- 316.05884858 171.2
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