CID 508830

2-amino-5-chloro-n-[2-oxo-2-[[(3r)-1-(p-tolylmethyl)pyrrolidin-3-yl]amino]ethyl]benzamide

Structural Information

Molecular Formula
C21H25ClN4O2
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)Cl)N
InChI
InChI=1S/C21H25ClN4O2/c1-14-2-4-15(5-3-14)12-26-9-8-17(13-26)25-20(27)11-24-21(28)18-10-16(22)6-7-19(18)23/h2-7,10,17H,8-9,11-13,23H2,1H3,(H,24,28)(H,25,27)/t17-/m1/s1
InChIKey
LWEVPARHWBPWNT-QGZVFWFLSA-N
Compound name
2-amino-5-chloro-N-[2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1666 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17388 197.8
[M+Na]+ 423.15582 202.1
[M-H]- 399.15932 205.4
[M+NH4]+ 418.20042 208.7
[M+K]+ 439.12976 195.8
[M+H-H2O]+ 383.16386 188.5
[M+HCOO]- 445.16480 214.4
[M+CH3COO]- 459.18045 228.1
[M+Na-2H]- 421.14127 195.1
[M]+ 400.16605 196.3
[M]- 400.16715 196.3
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.