CID 42215

Cr 730

Structural Information

Molecular Formula
C27H37ClN4O3
SMILES
CCCCNC(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C27H37ClN4O3/c1-3-4-13-29-27(34)25(30-26(33)22-7-9-23(28)10-8-22)20-21-5-11-24(12-6-21)35-19-18-32-16-14-31(2)15-17-32/h5-12,25H,3-4,13-20H2,1-2H3,(H,29,34)(H,30,33)
InChIKey
JPENQRUTMYJRAY-UHFFFAOYSA-N
Compound name
N-[1-(butylamino)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-oxopropan-2-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.25543 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.26271 224.0
[M+Na]+ 523.24465 233.9
[M+NH4]+ 518.28925 228.3
[M+K]+ 539.21859 226.3
[M-H]- 499.24815 228.3
[M+Na-2H]- 521.23010 229.1
[M]+ 500.25488 226.5
[M]- 500.25598 226.5
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.