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 223.1
[M+Na]+ 523.24465 223.1
[M-H]- 499.24815 227.6
[M+NH4]+ 518.28925 226.4
[M+K]+ 539.21859 217.1
[M+H-H2O]+ 483.25269 211.0
[M+HCOO]- 545.25363 232.8
[M+CH3COO]- 559.26928 245.7
[M+Na-2H]- 521.23010 219.6
[M]+ 500.25488 223.8
[M]- 500.25598 223.8
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.