CID 508740

N'-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-n-(6-methyl-2-pyridyl)pentanediamide

Structural Information

Molecular Formula
C22H27ClN4O2
SMILES
CC1=NC(=CC=C1)NC(=O)CCCC(=O)NC2CCN(C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN4O2/c1-16-4-2-5-20(24-16)26-22(29)7-3-6-21(28)25-19-12-13-27(15-19)14-17-8-10-18(23)11-9-17/h2,4-5,8-11,19H,3,6-7,12-15H2,1H3,(H,25,28)(H,24,26,29)
InChIKey
ZIKJRQUECWEZRN-UHFFFAOYSA-N
Compound name
N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-N'-(6-methylpyridin-2-yl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.18225 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18953 201.3
[M+Na]+ 437.17147 205.0
[M-H]- 413.17497 207.4
[M+NH4]+ 432.21607 210.4
[M+K]+ 453.14541 198.4
[M+H-H2O]+ 397.17951 190.6
[M+HCOO]- 459.18045 215.8
[M+CH3COO]- 473.19610 227.5
[M+Na-2H]- 435.15692 199.3
[M]+ 414.18170 201.6
[M]- 414.18280 201.6
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.