CID 42270

Cr 609

Structural Information

Molecular Formula
C31H46N4O4
SMILES
CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)CCO)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C31H46N4O4/c1-3-15-35(16-4-2)31(38)29(32-30(37)27-9-6-5-7-10-27)25-26-11-13-28(14-12-26)39-24-8-17-33-18-20-34(21-19-33)22-23-36/h5-7,9-14,29,36H,3-4,8,15-25H2,1-2H3,(H,32,37)
InChIKey
AAWDYZAHTCHJFW-UHFFFAOYSA-N
Compound name
N-[1-(dipropylamino)-3-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.3519 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.35918 235.1
[M+Na]+ 561.34112 231.0
[M-H]- 537.34462 238.5
[M+NH4]+ 556.38572 235.2
[M+K]+ 577.31506 227.1
[M+H-H2O]+ 521.34916 221.6
[M+HCOO]- 583.35010 247.1
[M+CH3COO]- 597.36575 255.5
[M+Na-2H]- 559.32657 230.0
[M]+ 538.35135 234.9
[M]- 538.35245 234.9
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.