CID 3078005

Brn 4900228

Structural Information

Molecular Formula
C41H31N7O6
SMILES
C1CCN(C1)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/C41H31N7O6/c49-36(25-54-30-17-14-27(15-18-30)38(50)32-23-28-11-8-20-42-39(28)44-37(32)26-9-2-1-3-10-26)45-47-40(43-33-13-5-4-12-31(33)41(47)51)29-16-19-34(35(24-29)48(52)53)46-21-6-7-22-46/h1-5,8-20,23-24H,6-7,21-22,25H2,(H,45,49)
InChIKey
KVRXKVPDKKZRFO-UHFFFAOYSA-N
Compound name
N-[2-(3-nitro-4-pyrrolidin-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

717.2336 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.24088 255.5
[M+Na]+ 740.22282 254.2
[M-H]- 716.22632 267.7
[M+NH4]+ 735.26742 245.0
[M+K]+ 756.19676 243.3
[M+H-H2O]+ 700.23086 240.3
[M+HCOO]- 762.23180 264.9
[M+CH3COO]- 776.24745 274.9
[M+Na-2H]- 738.20827 258.7
[M]+ 717.23305 252.1
[M]- 717.23415 252.1
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.