CID 134816187

3,4-dihydroxy-2-methyl-6-(5,6,7-trihydroxy-1-methoxy-8-methyl-4-oxo-isochroman-3-yl)benzaldehyde

Structural Information

Molecular Formula
C19H18O9
SMILES
CC1=C(C(=CC(=C1O)O)C2C(=O)C3=C(C(=C(C(=C3C(O2)OC)C)O)O)O)C=O
InChI
InChI=1S/C19H18O9/c1-6-9(5-20)8(4-10(21)13(6)22)18-16(25)12-11(19(27-3)28-18)7(2)14(23)17(26)15(12)24/h4-5,18-19,21-24,26H,1-3H3
InChIKey
HHIRINTZXSSTBC-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-2-methyl-6-(5,6,7-trihydroxy-1-methoxy-8-methyl-4-oxo-1H-isochromen-3-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0951 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10238 186.9
[M+Na]+ 413.08432 196.9
[M-H]- 389.08782 190.6
[M+NH4]+ 408.12892 195.7
[M+K]+ 429.05826 195.2
[M+H-H2O]+ 373.09236 179.8
[M+HCOO]- 435.09330 199.2
[M+CH3COO]- 449.10895 218.7
[M+Na-2H]- 411.06977 185.4
[M]+ 390.09455 191.6
[M]- 390.09565 191.6
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

No patent data available for this compound.