CID 3077995

Brn 4899771

Structural Information

Molecular Formula
C43H37N7O4
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)CN3C4=CC=CC=C4C(=C3O)N=NC(=O)COC5=CC=C(C=C5)C(=O)C6=C(N=C7C(=C6)C=CC=N7)C8=CC=CC=C8
InChI
InChI=1S/C43H37N7O4/c1-29-13-17-33(18-14-29)49-24-22-48(23-25-49)28-50-37-12-6-5-11-35(37)40(43(50)53)47-46-38(51)27-54-34-19-15-31(16-20-34)41(52)36-26-32-10-7-21-44-42(32)45-39(36)30-8-3-2-4-9-30/h2-21,26,53H,22-25,27-28H2,1H3
InChIKey
DAQGDIBUYQJLPN-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-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

715.2907 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.29798 263.2
[M+Na]+ 738.27992 264.5
[M-H]- 714.28342 276.0
[M+NH4]+ 733.32452 254.8
[M+K]+ 754.25386 256.2
[M+H-H2O]+ 698.28796 243.8
[M+HCOO]- 760.28890 272.9
[M+CH3COO]- 774.30455 263.9
[M+Na-2H]- 736.26537 261.8
[M]+ 715.29015 262.3
[M]- 715.29125 262.3
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.