CID 206943

Brn 2405772

Structural Information

Molecular Formula
C20H26I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)O)I)N(CC)C(=O)CC)I
InChI
InChI=1S/C20H26I3N3O5/c1-6-11(27)25(8-3)18-15(21)14(20(31)24(5)10-13(29)30)16(22)19(17(18)23)26(9-4)12(28)7-2/h6-10H2,1-5H3,(H,29,30)
InChIKey
FYLGDOJXIXKTAV-UHFFFAOYSA-N
Compound name
2-[[3,5-bis[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.9007 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.907976 205.3
[M+Na]+ 791.889918 190.7
[M-H]- 767.893424 197.8
[M+NH4]+ 786.934523 203.0
[M+K]+ 807.863858 206.4
[M+H-H2O]+ 751.897960 192.1
[M+HCOO]- 813.898901 209.2
[M+CH3COO]- 827.914551 259.3
[M+Na-2H]- 789.875366 183.4
[M]+ 768.90015142 203.5
[M]- 768.90124858 203.5
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.