CID 3078006

Brn 4900543

Structural Information

Molecular Formula
C41H31N7O7
SMILES
C1COCCN1C2=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/C41H31N7O7/c49-36(25-55-30-15-12-27(13-16-30)38(50)32-23-28-9-6-18-42-39(28)44-37(32)26-7-2-1-3-8-26)45-47-40(43-33-11-5-4-10-31(33)41(47)51)29-14-17-34(35(24-29)48(52)53)46-19-21-54-22-20-46/h1-18,23-24H,19-22,25H2,(H,45,49)
InChIKey
YMLIDPFNGDUEHO-UHFFFAOYSA-N
Compound name
N-[2-(4-morpholin-4-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

733.2285 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.23578 259.8
[M+Na]+ 756.21772 257.9
[M-H]- 732.22122 271.1
[M+NH4]+ 751.26232 245.3
[M+K]+ 772.19166 248.7
[M+H-H2O]+ 716.22576 242.3
[M+HCOO]- 778.22670 265.9
[M+CH3COO]- 792.24235 278.5
[M+Na-2H]- 754.20317 265.2
[M]+ 733.22795 255.6
[M]- 733.22905 255.6
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.