CID 71597747

3-(acetoxymethyl)-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-indane-5-carboxylic acid

Structural Information

Molecular Formula
C21H22O7
SMILES
CC(=O)OCC1C(CC2=C1C=C(C=C2OC)C(=O)O)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H22O7/c1-11(22)28-10-17-14(12-4-5-18(23)20(7-12)27-3)9-16-15(17)6-13(21(24)25)8-19(16)26-2/h4-8,14,17,23H,9-10H2,1-3H3,(H,24,25)
InChIKey
CJHXNEMZWWKHBL-UHFFFAOYSA-N
Compound name
3-(acetyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1H-indene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.13657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 187.8
[M+Na]+ 409.12579 194.7
[M-H]- 385.12929 193.4
[M+NH4]+ 404.17039 200.9
[M+K]+ 425.09973 192.4
[M+H-H2O]+ 369.13383 181.0
[M+HCOO]- 431.13477 205.3
[M+CH3COO]- 445.15042 217.9
[M+Na-2H]- 407.11124 185.2
[M]+ 386.13602 193.5
[M]- 386.13712 193.5
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.