CID 4088365

Acetic acid 3,5-dihydroxy-2-(3-(4-nitro-phenyl)-propionyl)-phenyl ester

Structural Information

Molecular Formula
C17H15NO7
SMILES
CC(=O)OC1=CC(=CC(=C1C(=O)CCC2=CC=C(C=C2)[N+](=O)[O-])O)O
InChI
InChI=1S/C17H15NO7/c1-10(19)25-16-9-13(20)8-15(22)17(16)14(21)7-4-11-2-5-12(6-3-11)18(23)24/h2-3,5-6,8-9,20,22H,4,7H2,1H3
InChIKey
PUAVLYKEJPNJQE-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.08484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09212 175.3
[M+Na]+ 368.07406 180.7
[M-H]- 344.07756 179.7
[M+NH4]+ 363.11866 185.9
[M+K]+ 384.04800 174.1
[M+H-H2O]+ 328.08210 171.9
[M+HCOO]- 390.08304 195.8
[M+CH3COO]- 404.09869 201.7
[M+Na-2H]- 366.05951 177.5
[M]+ 345.08429 176.2
[M]- 345.08539 176.2
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.