CID 9932001

Ns00116465

Structural Information

Molecular Formula

C₂₇H₁₈O₅

SMILES

C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=C4C=CC(=O)C=C4O3)C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C27H18O5/c28-18-10-12-22-24(14-18)32-25-15-19(31-16-17-6-2-1-3-7-17)11-13-23(25)26(22)20-8-4-5-9-21(20)27(29)30/h1-15H,16H2,(H,29,30)

InChIKey

MZBJPNYKPATCQL-UHFFFAOYSA-N

Compound name

2-(3-oxo-6-phenylmethoxyxanthen-9-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 422.11542 Da
Monoisotopic Mass: 4.3
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]+	423.122696	201.0
[M+Na]+	445.104638	209.0
[M-H]-	421.108144	211.9
[M+NH4]+	440.149243	209.8
[M+K]+	461.078578	204.4
[M+H-H2O]+	405.112680	189.5
[M+HCOO]-	467.113621	218.5
[M+CH3COO]-	481.129271	210.3
[M+Na-2H]-	443.090086	205.6
[M]+	422.11487142	204.2
[M]-	422.11596858	204.2

Literature stripe

literature stripe

Patent stripe

patents stripe