CID 13142392

88116-65-8

Structural Information

Molecular Formula
C21H30I3N3O11
SMILES
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)(CO)CO)I)C(=O)NC(CO)(CO)CO)I
InChI
InChI=1S/C21H30I3N3O11/c1-10(35)27(2-11(36)3-28)17-15(23)12(18(37)25-20(4-29,5-30)6-31)14(22)13(16(17)24)19(38)26-21(7-32,8-33)9-34/h11,28-34,36H,2-9H2,1H3,(H,25,37)(H,26,38)
InChIKey
RMMHSNXBYSVPIG-UHFFFAOYSA-N
Compound name
5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.9015 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.90878 255.2
[M+Na]+ 903.89072 258.6
[M+NH4]+ 898.93532 256.7
[M+K]+ 919.86466 256.9
[M-H]- 879.89422 258.0
[M+Na-2H]- 901.87617 286.6
[M]+ 880.90095 256.1
[M]- 880.90205 256.1
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.