CID 3058036

74411-74-8

Structural Information

Molecular Formula
C17H22I3N3O7
SMILES
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCCO)I)C(=O)NCCO)I
InChI
InChI=1S/C17H22I3N3O7/c1-8(27)23(6-9(28)7-26)15-13(19)10(16(29)21-2-4-24)12(18)11(14(15)20)17(30)22-3-5-25/h9,24-26,28H,2-7H2,1H3,(H,21,29)(H,22,30)
InChIKey
VKXJWYMAAPLXAS-UHFFFAOYSA-N
Compound name
5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

760.8592 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.86648 218.2
[M+Na]+ 783.84842 202.5
[M-H]- 759.85192 207.2
[M+NH4]+ 778.89302 213.8
[M+K]+ 799.82236 217.0
[M+H-H2O]+ 743.85646 204.7
[M+HCOO]- 805.85740 219.1
[M+CH3COO]- 819.87305 250.4
[M+Na-2H]- 781.83387 195.6
[M]+ 760.85865 212.7
[M]- 760.85975 212.7
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

patents stripe