CID 508890

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

Structural Information

Molecular Formula
C21H25IN4O3
SMILES
COC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)I)N
InChI
InChI=1S/C21H25IN4O3/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
YZYWAPOPGQVOLX-MRXNPFEDSA-N
Compound name
2-amino-5-iodo-N-[2-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.09714 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.10442 211.4
[M+Na]+ 531.08636 207.2
[M-H]- 507.08986 211.4
[M+NH4]+ 526.13096 216.4
[M+K]+ 547.06030 208.9
[M+H-H2O]+ 491.09440 197.4
[M+HCOO]- 553.09534 226.9
[M+CH3COO]- 567.11099 235.2
[M+Na-2H]- 529.07181 196.9
[M]+ 508.09659 205.9
[M]- 508.09769 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.