CID 508891

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

Structural Information

Molecular Formula
C21H25IN4O4
SMILES
COC1=C(C=CC(=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)I)N)O
InChI
InChI=1S/C21H25IN4O4/c1-30-19-8-13(2-5-18(19)27)11-26-7-6-15(12-26)25-20(28)10-24-21(29)16-9-14(22)3-4-17(16)23/h2-5,8-9,15,27H,6-7,10-12,23H2,1H3,(H,24,29)(H,25,28)/t15-/m1/s1
InChIKey
CSCJXVKJYLWFSG-OAHLLOKOSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.09204 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.09932 215.6
[M+Na]+ 547.08126 211.5
[M-H]- 523.08476 214.7
[M+NH4]+ 542.12586 219.4
[M+K]+ 563.05520 213.4
[M+H-H2O]+ 507.08930 201.9
[M+HCOO]- 569.09024 229.8
[M+CH3COO]- 583.10589 236.7
[M+Na-2H]- 545.06671 200.2
[M]+ 524.09149 210.1
[M]- 524.09259 210.1
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.