CID 162345493

Ns00133516

Structural Information

Molecular Formula
C28H32Cl4I2N6O12
SMILES
C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)Cl)N=NC2=C(C(=C(C(=C2Cl)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)Cl)Cl)O
InChI
InChI=1S/C28H32Cl4I2N6O12/c29-17-13(25(49)35-9(1-41)2-42)21(33)14(26(50)36-10(3-43)4-44)18(30)23(17)39-40-24-19(31)15(27(51)37-11(5-45)6-46)22(34)16(20(24)32)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
SIPMKWBSBYVIKD-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-[[2,6-dichloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4-iodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2-iodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1037.8922 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.899476 246.8
[M+Na]+ 1060.881418 248.6
[M-H]- 1036.884924 248.7
[M+NH4]+ 1055.926023 249.0
[M+K]+ 1076.855358 244.8
[M+H-H2O]+ 1020.889460 235.0
[M+HCOO]- 1082.890401 250.3
[M+CH3COO]- 1096.906051 253.2
[M+Na-2H]- 1058.866866 276.5
[M]+ 1037.89165142 264.1
[M]- 1037.89274858 264.1
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.