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 284.3
[M+Na]+ 921.85362 261.4
[M+NH4]+ 916.89822 263.1
[M+K]+ 937.82756 284.3
[M-H]- 897.85712 264.6
[M+Na-2H]- 919.83907 293.8
[M]+ 898.86385 261.8
[M]- 898.86495 261.8
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.