CID 11828334

Rac-5-amino-n-(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamic acid

Structural Information

Molecular Formula
C11H11I3N2O5
SMILES
C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I
InChI
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)
InChIKey
URFBLIYCWAORDM-UHFFFAOYSA-N
Compound name
3-amino-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

631.7802 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.78748 190.4
[M+Na]+ 654.76942 177.0
[M-H]- 630.77292 179.2
[M+NH4]+ 649.81402 189.3
[M+K]+ 670.74336 190.6
[M+H-H2O]+ 614.77746 177.8
[M+HCOO]- 676.77840 192.4
[M+CH3COO]- 690.79405 234.2
[M+Na-2H]- 652.75487 170.0
[M]+ 631.77965 183.2
[M]- 631.78075 183.2
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

patents stripe