CID 136170940

198625-33-1

Structural Information

Molecular Formula
C27H19NO4
SMILES
CC1=CC(=C(C=C1)C)C(=O)C2=CC3=C(C=C2)C(=O)C(=C3O)C4=NC5=CC=CC=C5C=C4O
InChI
InChI=1S/C27H19NO4/c1-14-7-8-15(2)19(11-14)25(30)17-9-10-18-20(12-17)27(32)23(26(18)31)24-22(29)13-16-5-3-4-6-21(16)28-24/h3-13,29,32H,1-2H3
InChIKey
KQYMXKWYMPNOTG-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylbenzoyl)-3-hydroxy-2-(3-hydroxyquinolin-2-yl)inden-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

421.1314 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.138676 203.2
[M+Na]+ 444.120618 213.2
[M-H]- 420.124124 212.4
[M+NH4]+ 439.165223 214.3
[M+K]+ 460.094558 206.0
[M+H-H2O]+ 404.128660 193.7
[M+HCOO]- 466.129601 219.7
[M+CH3COO]- 480.145251 212.7
[M+Na-2H]- 442.106066 202.1
[M]+ 421.13085142 205.8
[M]- 421.13194858 205.8
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

patents stripe