CID 3077998

Brn 4898501

Structural Information

Molecular Formula
C37H33N7O4
SMILES
CN1CCN(CC1)CN2C3=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
InChI
InChI=1S/C37H33N7O4/c1-42-18-20-43(21-19-42)24-44-31-12-6-5-11-29(31)34(37(44)47)41-40-32(45)23-48-28-15-13-26(14-16-28)35(46)30-22-27-10-7-17-38-36(27)39-33(30)25-8-3-2-4-9-25/h2-17,22,47H,18-21,23-24H2,1H3
InChIKey
JKXYJTOGQQEYRN-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[(4-methylpiperazin-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

639.2594 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.26668 248.8
[M+Na]+ 662.24862 251.6
[M-H]- 638.25212 259.7
[M+NH4]+ 657.29322 244.1
[M+K]+ 678.22256 243.8
[M+H-H2O]+ 622.25666 231.2
[M+HCOO]- 684.25760 260.3
[M+CH3COO]- 698.27325 251.3
[M+Na-2H]- 660.23407 248.7
[M]+ 639.25885 249.1
[M]- 639.25995 249.1
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.