CID 508889

2-amino-n-[2-[[(3r)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-iodo-benzamide

Structural Information

Molecular Formula
C20H22BrIN4O2
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)I)N)CC3=CC=C(C=C3)Br
InChI
InChI=1S/C20H22BrIN4O2/c21-14-3-1-13(2-4-14)11-26-8-7-16(12-26)25-19(27)10-24-20(28)17-9-15(22)5-6-18(17)23/h1-6,9,16H,7-8,10-12,23H2,(H,24,28)(H,25,27)/t16-/m1/s1
InChIKey
SJYNZHQHQHNROL-MRXNPFEDSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.9971 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.00438 213.2
[M+Na]+ 578.98632 212.2
[M-H]- 554.98982 215.4
[M+NH4]+ 574.03092 220.3
[M+K]+ 594.96026 205.1
[M+H-H2O]+ 538.99436 204.8
[M+HCOO]- 600.99530 226.6
[M+CH3COO]- 615.01095 236.5
[M+Na-2H]- 576.97177 200.6
[M]+ 555.99655 223.6
[M]- 555.99765 223.6
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.