CID 3078004

Brn 4900422

Structural Information

Molecular Formula
C42H33N7O6
SMILES
C1CCN(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/C42H33N7O6/c50-37(26-55-31-18-15-28(16-19-31)39(51)33-24-29-12-9-21-43-40(29)45-38(33)27-10-3-1-4-11-27)46-48-41(44-34-14-6-5-13-32(34)42(48)52)30-17-20-35(36(25-30)49(53)54)47-22-7-2-8-23-47/h1,3-6,9-21,24-25H,2,7-8,22-23,26H2,(H,46,50)
InChIKey
AQTAHLCPNPZECM-UHFFFAOYSA-N
Compound name
N-[2-(3-nitro-4-piperidin-1-ylphenyl)-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

731.2492 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.256476 260.5
[M+Na]+ 754.238418 258.0
[M-H]- 730.241924 270.8
[M+NH4]+ 749.283023 247.2
[M+K]+ 770.212358 246.8
[M+H-H2O]+ 714.246460 242.9
[M+HCOO]- 776.247401 266.9
[M+CH3COO]- 790.263051 278.1
[M+Na-2H]- 752.223866 265.4
[M]+ 731.24865142 254.8
[M]- 731.24974858 254.8
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.