CID 162345277

Ns00133518

Structural Information

Molecular Formula
C28H32ClI5N6O12
SMILES
C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)N=NC2=C(C(=C(C(=C2I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)Cl)O
InChI
InChI=1S/C28H32ClI5N6O12/c29-17-13(25(49)35-9(1-41)2-42)18(30)14(26(50)36-10(3-43)4-44)20(32)23(17)39-40-24-21(33)15(27(51)37-11(5-45)6-46)19(31)16(22(24)34)28(52)38-12(7-47)8-48/h9-12,41-48H,1-8H2,(H,35,49)(H,36,50)(H,37,51)(H,38,52)
InChIKey
LEXLAXPYKGBXKG-UHFFFAOYSA-N
Compound name
5-[[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]diazenyl]-4-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1313.699 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1314.706276 304.6
[M+Na]+ 1336.688218 304.7
[M-H]- 1312.691724 304.9
[M+NH4]+ 1331.732823 304.9
[M+K]+ 1352.662158 303.4
[M+H-H2O]+ 1296.696260 300.4
[M+HCOO]- 1358.697201 305.0
[M+CH3COO]- 1372.712851 305.6
[M+Na-2H]- 1334.673666 312.4
[M]+ 1313.69845142 308.5
[M]- 1313.69954858 308.5
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.