CID 162345445

Ns00133515

Structural Information

Molecular Formula
C17H21I3N2O9
SMILES
CC(C(=O)O)OC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I
InChI
InChI=1S/C17H21I3N2O9/c1-6(17(29)30)31-14-12(19)9(15(27)21-7(2-23)3-24)11(18)10(13(14)20)16(28)22-8(4-25)5-26/h6-8,23-26H,2-5H2,1H3,(H,21,27)(H,22,28)(H,29,30)
InChIKey
QKRLOBHSZRVQMJ-UHFFFAOYSA-N
Compound name
2-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.8381 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.845376 220.5
[M+Na]+ 800.827318 204.3
[M-H]- 776.830824 208.0
[M+NH4]+ 795.871923 306.4
[M+K]+ 816.801258 219.2
[M+H-H2O]+ 760.835360 207.3
[M+HCOO]- 822.836301 303.1
[M+CH3COO]- 836.851951 248.7
[M+Na-2H]- 798.812766 196.7
[M]+ 777.83755142 214.7
[M]- 777.83864858 214.7
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.