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
2
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]+ 422.13868 203.2
[M+Na]+ 444.12062 213.2
[M-H]- 420.12412 212.4
[M+NH4]+ 439.16522 214.3
[M+K]+ 460.09456 206.0
[M+H-H2O]+ 404.12866 193.7
[M+HCOO]- 466.12960 219.7
[M+CH3COO]- 480.14525 212.7
[M+Na-2H]- 442.10607 202.1
[M]+ 421.13085 205.8
[M]- 421.13195 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