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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12270 201.0
[M+Na]+ 445.10464 209.0
[M-H]- 421.10814 211.9
[M+NH4]+ 440.14924 209.8
[M+K]+ 461.07858 204.4
[M+H-H2O]+ 405.11268 189.5
[M+HCOO]- 467.11362 218.5
[M+CH3COO]- 481.12927 210.3
[M+Na-2H]- 443.09009 205.6
[M]+ 422.11487 204.2
[M]- 422.11597 204.2
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.