CID 3058036

5-(n-(2,3-dihydroxypropyl)acetamido)-n,n'-bis(2-hydroxyethyl)-2,4,6-triiodoisophthalamide

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]+ 761.866476 218.2
[M+Na]+ 783.848418 202.5
[M-H]- 759.851924 207.2
[M+NH4]+ 778.893023 213.8
[M+K]+ 799.822358 217.0
[M+H-H2O]+ 743.856460 204.7
[M+HCOO]- 805.857401 219.1
[M+CH3COO]- 819.873051 250.4
[M+Na-2H]- 781.833866 195.6
[M]+ 760.85865142 212.7
[M]- 760.85974858 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