CID 462689

Schembl28997579

Structural Information

Molecular Formula
C18H18O8
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C18H18O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,16-17,19-20,22H,1-3H3
InChIKey
HKJUTVLRZLQNHN-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

362.10016 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10744 179.4
[M+Na]+ 385.08938 188.5
[M-H]- 361.09288 185.0
[M+NH4]+ 380.13398 190.3
[M+K]+ 401.06332 187.6
[M+H-H2O]+ 345.09742 171.6
[M+HCOO]- 407.09836 195.1
[M+CH3COO]- 421.11401 212.9
[M+Na-2H]- 383.07483 181.2
[M]+ 362.09961 185.2
[M]- 362.10071 185.2
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