CID 3078002

Brn 4899272

Structural Information

Molecular Formula
C37H23ClN6O6
SMILES
C1=CC=C(C=C1)C2=C(C=C3C=CC=NC3=N2)C(=O)C4=CC=C(C=C4)OCC(=O)NN5C(=NC6=CC=CC=C6C5=O)C7=CC(=C(C=C7)Cl)[N+](=O)[O-]
InChI
InChI=1S/C37H23ClN6O6/c38-29-17-14-25(20-31(29)44(48)49)36-40-30-11-5-4-10-27(30)37(47)43(36)42-32(45)21-50-26-15-12-23(13-16-26)34(46)28-19-24-9-6-18-39-35(24)41-33(28)22-7-2-1-3-8-22/h1-20H,21H2,(H,42,45)
InChIKey
DLYYPQXDRHZPPW-UHFFFAOYSA-N
Compound name
N-[2-(4-chloro-3-nitrophenyl)-4-oxoquinazolin-3-yl]-2-[4-(2-phenyl-1,8-naphthyridine-3-carbonyl)phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.1368 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.14408 254.1
[M+Na]+ 705.12602 256.7
[M-H]- 681.12952 264.6
[M+NH4]+ 700.17062 246.1
[M+K]+ 721.09996 245.9
[M+H-H2O]+ 665.13406 239.2
[M+HCOO]- 727.13500 262.8
[M+CH3COO]- 741.15065 268.5
[M+Na-2H]- 703.11147 260.5
[M]+ 682.13625 256.6
[M]- 682.13735 256.6
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

No patent data available for this compound.