CID 162345328

Ns00133517

Structural Information

Molecular Formula
C28H32Cl2I4N6O12
SMILES
C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)N=NC2=C(C(=C(C(=C2Cl)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)Cl)O
InChI
InChI=1S/C28H32Cl2I4N6O12/c29-17-13(25(49)35-9(1-41)2-42)19(31)15(27(51)37-11(5-45)6-46)21(33)23(17)39-40-24-18(30)14(26(50)36-10(3-43)4-44)20(32)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
MPYMVIBDCDAXFM-UHFFFAOYSA-N
Compound name
4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-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

1221.7634 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.770676 292.5
[M+Na]+ 1244.752618 292.9
[M-H]- 1220.756124 293.1
[M+NH4]+ 1239.797223 293.1
[M+K]+ 1260.726558 290.7
[M+H-H2O]+ 1204.760660 285.6
[M+HCOO]- 1266.761601 293.5
[M+CH3COO]- 1280.777251 294.7
[M+Na-2H]- 1242.738066 306.4
[M]+ 1221.76285142 299.8
[M]- 1221.76394858 299.8
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.