CID 139595355

Ns00040939

Structural Information

Molecular Formula
C17H20I3N3O9
SMILES
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)C(=O)O)I)C(=O)NC(CO)CO)I)O
InChI
InChI=1S/C17H20I3N3O9/c1-5(27)14(28)23-13-11(19)8(15(29)21-6(2-24)3-25)10(18)9(12(13)20)16(30)22-7(4-26)17(31)32/h5-7,24-27H,2-4H2,1H3,(H,21,29)(H,22,30)(H,23,28)(H,31,32)
InChIKey
HZVJGJISDKNPMV-UHFFFAOYSA-N
Compound name
2-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.8334 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.840676 221.9
[M+Na]+ 813.822618 205.4
[M-H]- 789.826124 209.9
[M+NH4]+ 808.867223 306.0
[M+K]+ 829.796558 220.7
[M+H-H2O]+ 773.830660 208.8
[M+HCOO]- 835.831601 300.2
[M+CH3COO]- 849.847251 252.0
[M+Na-2H]- 811.808066 198.0
[M]+ 790.83285142 214.9
[M]- 790.83394858 214.9
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.