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]+ 389.123076 186.0
[M+Na]+ 411.105018 193.1
[M-H]- 387.108524 189.4
[M+NH4]+ 406.149623 197.9
[M+K]+ 427.078958 190.5
[M+H-H2O]+ 371.113060 180.0
[M+HCOO]- 433.114001 200.9
[M+CH3COO]- 447.129651 214.2
[M+Na-2H]- 409.090466 182.8
[M]+ 388.11525142 189.6
[M]- 388.11634858 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.