CID 3078007

Brn 4900506

Structural Information

Molecular Formula
C43H35N7O6
SMILES
C1CCCN(CC1)C2=C(C=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3NC(=O)COC5=CC=C(C=C5)C(=O)C6=C(N=C7C(=C6)C=CC=N7)C8=CC=CC=C8)[N+](=O)[O-]
InChI
InChI=1S/C43H35N7O6/c51-38(27-56-32-19-16-29(17-20-32)40(52)34-25-30-13-10-22-44-41(30)46-39(34)28-11-4-3-5-12-28)47-49-42(45-35-15-7-6-14-33(35)43(49)53)31-18-21-36(37(26-31)50(54)55)48-23-8-1-2-9-24-48/h3-7,10-22,25-26H,1-2,8-9,23-24,27H2,(H,47,51)
InChIKey
QHJBLUJWYVCSPY-UHFFFAOYSA-N
Compound name
N-[2-[4-(azepan-1-yl)-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

745.2649 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.272176 275.0
[M+Na]+ 768.254118 273.9
[M-H]- 744.257624 286.7
[M+NH4]+ 763.298723 263.0
[M+K]+ 784.228058 268.7
[M+H-H2O]+ 728.262160 258.9
[M+HCOO]- 790.263101 281.8
[M+CH3COO]- 804.278751 276.7
[M+Na-2H]- 766.239566 278.1
[M]+ 745.26435142 267.9
[M]- 745.26544858 267.9
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.