CID 162345050

Ns00133519

Structural Information

Molecular Formula
C28H32I6N6O12
SMILES
C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)N=NC2=C(C(=C(C(=C2I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)I)C(=O)NC(CO)CO)I)O
InChI
InChI=1S/C28H32I6N6O12/c29-17-13(25(49)35-9(1-41)2-42)19(31)23(20(32)14(17)26(50)36-10(3-43)4-44)39-40-24-21(33)15(27(51)37-11(5-45)6-46)18(30)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
BTGBMYCQSLQIMG-UHFFFAOYSA-N
Compound name
5-[[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1405.6346 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.641876 310.2
[M+Na]+ 1428.623818 310.2
[M-H]- 1404.627324 310.3
[M+NH4]+ 1423.668423 310.3
[M+K]+ 1444.597758 309.4
[M+H-H2O]+ 1388.631860 307.9
[M+HCOO]- 1450.632801 310.3
[M+CH3COO]- 1464.648451 310.5
[M+Na-2H]- 1426.609266 314.0
[M]+ 1405.63405142 311.9
[M]- 1405.63514858 311.9
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.