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

literature stripe

Patent stripe

patents stripe