CID 3063803

Dl-2-99

Structural Information

Molecular Formula
C21H28I3NO14
SMILES
CC(C(=O)NC1=C(C(=C(C(=C1I)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)I)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)I)O
InChI
InChI=1S/C21H28I3NO14/c1-6(30)21(37)25-14-11(22)19(38-17(9(33)4-28)15(35)7(31)2-26)13(24)20(12(14)23)39-18(10(34)5-29)16(36)8(32)3-27/h2-3,6-10,15-18,28-36H,4-5H2,1H3,(H,25,37)/t6?,7-,8-,9+,10+,15+,16+,17+,18+/m0/s1
InChIKey
IJLVLUIZTSJEHX-HUIRCQFHSA-N
Compound name
2-hydroxy-N-[2,4,6-triiodo-3,5-bis[[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.8644 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.87168 268.6
[M+Na]+ 921.85362 268.6
[M-H]- 897.85712 269.2
[M+NH4]+ 916.89822 269.2
[M+K]+ 937.82756 264.0
[M+H-H2O]+ 881.86166 258.0
[M+HCOO]- 943.86260 270.2
[M+CH3COO]- 957.87825 257.6
[M+Na-2H]- 919.83907 284.0
[M]+ 898.86385 277.0
[M]- 898.86495 277.0
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.