CID 361375

Nsc624401

Structural Information

Molecular Formula
C27H25NO4
SMILES
CC(C)C1=CC(=O)C(=C(C=C1)C(C2=CC=C(C=C2)OC)C3=C(C4=C(C=CC=N4)C=C3)O)O
InChI
InChI=1S/C27H25NO4/c1-16(2)19-9-13-21(26(30)23(29)15-19)24(17-6-10-20(32-3)11-7-17)22-12-8-18-5-4-14-28-25(18)27(22)31/h4-16,24,31H,1-3H3,(H,29,30)
InChIKey
FEMXFSMHWCFXMA-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.17834 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18562 205.5
[M+Na]+ 450.16756 212.4
[M-H]- 426.17106 214.2
[M+NH4]+ 445.21216 213.3
[M+K]+ 466.14150 212.6
[M+H-H2O]+ 410.17560 197.2
[M+HCOO]- 472.17654 221.8
[M+CH3COO]- 486.19219 213.9
[M+Na-2H]- 448.15301 205.5
[M]+ 427.17779 206.3
[M]- 427.17889 206.3
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

No patent data available for this compound.