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]+ 732.25648 260.5
[M+Na]+ 754.23842 258.0
[M-H]- 730.24192 270.8
[M+NH4]+ 749.28302 247.2
[M+K]+ 770.21236 246.8
[M+H-H2O]+ 714.24646 242.9
[M+HCOO]- 776.24740 266.9
[M+CH3COO]- 790.26305 278.1
[M+Na-2H]- 752.22387 265.4
[M]+ 731.24865 254.8
[M]- 731.24975 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.