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]+ 761.28304 267.8
[M+Na]+ 783.26498 265.4
[M-H]- 759.26848 277.2
[M+NH4]+ 778.30958 252.5
[M+K]+ 799.23892 253.7
[M+H-H2O]+ 743.27302 249.8
[M+HCOO]- 805.27396 272.5
[M+CH3COO]- 819.28961 283.8
[M+Na-2H]- 781.25043 272.2
[M]+ 760.27521 262.9
[M]- 760.27631 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.