CID 508893

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

Structural Information

Molecular Formula
C22H27IN4O2
SMILES
CCC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)I)N
InChI
InChI=1S/C22H27IN4O2/c1-2-15-3-5-16(6-4-15)13-27-10-9-18(14-27)26-21(28)12-25-22(29)19-11-17(23)7-8-20(19)24/h3-8,11,18H,2,9-10,12-14,24H2,1H3,(H,25,29)(H,26,28)/t18-/m1/s1
InChIKey
OXRNIGOBMUGPBU-GOSISDBHSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.11786 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.12514 212.4
[M+Na]+ 529.10708 208.0
[M-H]- 505.11058 212.2
[M+NH4]+ 524.15168 217.5
[M+K]+ 545.08102 208.8
[M+H-H2O]+ 489.11512 198.4
[M+HCOO]- 551.11606 227.5
[M+CH3COO]- 565.13171 235.9
[M+Na-2H]- 527.09253 197.3
[M]+ 506.11731 205.9
[M]- 506.11841 205.9
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.