CID 131751224

Dimethyl (1r*,2s*,3s*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1h-indene-1-acetate

Structural Information

Molecular Formula
C20H20O8
SMILES
COC(=O)CC1C(C(C2=CC(=C(C=C12)O)O)C3=CC(=C(C=C3)O)O)C(=O)OC
InChI
InChI=1S/C20H20O8/c1-27-17(25)8-12-10-6-15(23)16(24)7-11(10)18(19(12)20(26)28-2)9-3-4-13(21)14(22)5-9/h3-7,12,18-19,21-24H,8H2,1-2H3
InChIKey
CWIZKMYGNOEFKO-UHFFFAOYSA-N
Compound name
methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1158 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12308 186.0
[M+Na]+ 411.10502 193.1
[M-H]- 387.10852 189.4
[M+NH4]+ 406.14962 197.9
[M+K]+ 427.07896 190.5
[M+H-H2O]+ 371.11306 180.0
[M+HCOO]- 433.11400 200.9
[M+CH3COO]- 447.12965 214.2
[M+Na-2H]- 409.09047 182.8
[M]+ 388.11525 189.6
[M]- 388.11635 189.6
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

No patent data available for this compound.