CID 3078003

Brn 4900915

Structural Information

Molecular Formula
C43H36N8O6
SMILES
CCN1CCN(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/C43H36N8O6/c1-2-48-21-23-49(24-22-48)36-19-16-31(26-37(36)51(55)56)42-45-35-13-7-6-12-33(35)43(54)50(42)47-38(52)27-57-32-17-14-29(15-18-32)40(53)34-25-30-11-8-20-44-41(30)46-39(34)28-9-4-3-5-10-28/h3-20,25-26H,2,21-24,27H2,1H3,(H,47,52)
InChIKey
GTTLWCHBIDHNEV-UHFFFAOYSA-N
Compound name
N-[2-[4-(4-ethylpiperazin-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

760.27576 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.283036 267.8
[M+Na]+ 783.264978 265.4
[M-H]- 759.268484 277.2
[M+NH4]+ 778.309583 252.5
[M+K]+ 799.238918 253.7
[M+H-H2O]+ 743.273020 249.8
[M+HCOO]- 805.273961 272.5
[M+CH3COO]- 819.289611 283.8
[M+Na-2H]- 781.250426 272.2
[M]+ 760.27521142 262.9
[M]- 760.27630858 262.9
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.