CID 3077994

Brn 4899863

Structural Information

Molecular Formula
C42H34ClN7O4
SMILES
C1CN(CCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=O)COC4=CC=C(C=C4)C(=O)C5=C(N=C6C(=C5)C=CC=N6)C7=CC=CC=C7)C8=CC=C(C=C8)Cl
InChI
InChI=1S/C42H34ClN7O4/c43-31-14-16-32(17-15-31)49-23-21-48(22-24-49)27-50-36-11-5-4-10-34(36)39(42(50)53)47-46-37(51)26-54-33-18-12-29(13-19-33)40(52)35-25-30-9-6-20-44-41(30)45-38(35)28-7-2-1-3-8-28/h1-20,25,53H,21-24,26-27H2
InChIKey
QRTUPCYNHCIQOQ-UHFFFAOYSA-N
Compound name
N-[1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-hydroxyindol-3-yl]imino-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

735.2361 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.24338 263.4
[M+Na]+ 758.22532 265.9
[M-H]- 734.22882 276.0
[M+NH4]+ 753.26992 255.2
[M+K]+ 774.19926 257.5
[M+H-H2O]+ 718.23336 243.9
[M+HCOO]- 780.23430 269.3
[M+CH3COO]- 794.24995 264.3
[M+Na-2H]- 756.21077 262.2
[M]+ 735.23555 265.3
[M]- 735.23665 265.3
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.