CID 489304

Chembl147336

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

C1C(COC2=CC=CC=C21)OC(=O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C16H14O6/c17-12-6-10(7-13(18)15(12)19)16(20)22-11-5-9-3-1-2-4-14(9)21-8-11/h1-4,6-7,11,17-19H,5,8H2

InChIKey

DHZFJGMXZNYFJY-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 302.07904 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.08632	164.7
[M+Na]+	325.06826	171.6
[M-H]-	301.07176	169.3
[M+NH4]+	320.11286	177.2
[M+K]+	341.04220	169.5
[M+H-H2O]+	285.07630	157.4
[M+HCOO]-	347.07724	180.1
[M+CH3COO]-	361.09289	196.8
[M+Na-2H]-	323.05371	168.7
[M]+	302.07849	164.5
[M]-	302.07959	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe