CID 22090827

Ns00116749

Structural Information

Molecular Formula
C27H18O5
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O
InChI
InChI=1S/C27H18O5/c28-18-10-12-22-24(14-18)32-25-15-19(29)11-13-23(25)26(22)20-8-4-5-9-21(20)27(30)31-16-17-6-2-1-3-7-17/h1-15,28H,16H2
InChIKey
YDIMXOIBAHIGQV-UHFFFAOYSA-N
Compound name
benzyl 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
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]+ 423.122696 201.2
[M+Na]+ 445.104638 209.4
[M-H]- 421.108144 212.2
[M+NH4]+ 440.149243 210.1
[M+K]+ 461.078578 204.8
[M+H-H2O]+ 405.112680 189.8
[M+HCOO]- 467.113621 218.8
[M+CH3COO]- 481.129271 210.6
[M+Na-2H]- 443.090086 205.8
[M]+ 422.11487142 204.4
[M]- 422.11596858 204.4
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