CID 42213

Cr 705

Structural Information

Molecular Formula
C28H39ClN4O3
SMILES
CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C28H39ClN4O3/c1-3-4-14-30-28(35)26(31-27(34)23-8-10-24(29)11-9-23)21-22-6-12-25(13-7-22)36-20-5-15-33-18-16-32(2)17-19-33/h6-13,26H,3-5,14-21H2,1-2H3,(H,30,35)(H,31,34)
InChIKey
XOXCNBFVXCRYGV-UHFFFAOYSA-N
Compound name
N-[1-(butylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.27106 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.27834 228.4
[M+Na]+ 537.26028 238.0
[M+NH4]+ 532.30488 232.4
[M+K]+ 553.23422 230.2
[M-H]- 513.26378 232.6
[M+Na-2H]- 535.24573 233.2
[M]+ 514.27051 230.8
[M]- 514.27161 230.8
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.