CID 13846643

Refchem:668887

Structural Information

Molecular Formula
C19H20O6
SMILES
CC1(O[C@H]2C3=C(C=C(C=C3)O)OC[C@]2(O1)CC4=CC(=C(C=C4)O)O)C
InChI
InChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19+/m0/s1
InChIKey
RLPKXRROWWXWLU-PKOBYXMFSA-N
Compound name
4-[[(3aR,9bS)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.12598 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 177.6
[M+Na]+ 367.11520 187.0
[M-H]- 343.11870 185.0
[M+NH4]+ 362.15980 193.1
[M+K]+ 383.08914 186.1
[M+H-H2O]+ 327.12324 172.1
[M+HCOO]- 389.12418 189.8
[M+CH3COO]- 403.13983 188.7
[M+Na-2H]- 365.10065 183.5
[M]+ 344.12543 180.8
[M]- 344.12653 180.8
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.