CID 508892

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

Structural Information

Molecular Formula
C21H25IN4O2S
SMILES
CSC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)I)N
InChI
InChI=1S/C21H25IN4O2S/c1-29-17-5-2-14(3-6-17)12-26-9-8-16(13-26)25-20(27)11-24-21(28)18-10-15(22)4-7-19(18)23/h2-7,10,16H,8-9,11-13,23H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1
InChIKey
UWKNNBZXTBEZRU-MRXNPFEDSA-N
Compound name
2-amino-5-iodo-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0743 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.08158 214.5
[M+Na]+ 547.06352 210.8
[M-H]- 523.06702 214.3
[M+NH4]+ 542.10812 219.6
[M+K]+ 563.03746 210.9
[M+H-H2O]+ 507.07156 201.2
[M+HCOO]- 569.07250 225.1
[M+CH3COO]- 583.08815 236.2
[M+Na-2H]- 545.04897 198.6
[M]+ 524.07375 210.0
[M]- 524.07485 210.0
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.