CID 71247

Iodecimol

Structural Information

Molecular Formula
C35H44I6N6O16
SMILES
C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)C(=O)CC(=O)N(CCO)C2=C(C(=C(C(=C2I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I
InChI
InChI=1S/C35H44I6N6O16/c36-24-20(32(60)42-14(6-50)7-51)26(38)30(27(39)21(24)33(61)43-15(8-52)9-53)46(1-3-48)18(58)5-19(59)47(2-4-49)31-28(40)22(34(62)44-16(10-54)11-55)25(37)23(29(31)41)35(63)45-17(12-56)13-57/h14-17,48-57H,1-13H2,(H,42,60)(H,43,61)(H,44,62)(H,45,63)
InChIKey
RHISTIGVAKTTCM-UHFFFAOYSA-N
Compound name
5-[[3-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2-hydroxyethyl)amino]-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

5
References

651
Patents

1565.7083 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1566.715576 312.8
[M+Na]+ 1588.697518 312.5
[M-H]- 1564.701024 313.2
[M+NH4]+ 1583.742123 312.8
[M+K]+ 1604.671458 311.7
[M+H-H2O]+ 1548.705560 310.3
[M+HCOO]- 1610.706501 312.8
[M+CH3COO]- 1624.722151 313.0
[M+Na-2H]- 1586.682966 316.8
[M]+ 1565.70775142 314.3
[M]- 1565.70884858 314.3
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.