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]+ 746.27218 275.0
[M+Na]+ 768.25412 273.9
[M-H]- 744.25762 286.7
[M+NH4]+ 763.29872 263.0
[M+K]+ 784.22806 268.7
[M+H-H2O]+ 728.26216 258.9
[M+HCOO]- 790.26310 281.8
[M+CH3COO]- 804.27875 276.7
[M+Na-2H]- 766.23957 278.1
[M]+ 745.26435 267.9
[M]- 745.26545 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.