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

649
Patents

1565.7083 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1566.7156 312.8
[M+Na]+ 1588.6975 312.5
[M-H]- 1564.7010 313.2
[M+NH4]+ 1583.7421 312.8
[M+K]+ 1604.6715 311.7
[M+H-H2O]+ 1548.7056 310.3
[M+HCOO]- 1610.7065 312.8
[M+CH3COO]- 1624.7222 313.0
[M+Na-2H]- 1586.6830 316.8
[M]+ 1565.7078 314.3
[M]- 1565.7088 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.