CID 3086262

88116-59-0

Structural Information

Molecular Formula
C19H26I3N3O9
SMILES
CC(=O)N(C[C@H](CO)O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)N([C@H](CO)O)C(=O)C)I
InChI
InChI=1S/C19H26I3N3O9/c1-8(30)24(3-11(32)6-28)17-14(20)13(19(34)23-10(4-26)5-27)15(21)18(16(17)22)25(9(2)31)12(33)7-29/h10-12,26-29,32-33H,3-7H2,1-2H3,(H,23,34)/t11-,12+/m1/s1
InChIKey
AAMVKUKGQPPIMG-NEPJUHHUSA-N
Compound name
3-[acetyl-[(1S)-1,2-dihydroxyethyl]amino]-5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.8803 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.88758 227.4
[M+Na]+ 843.86952 210.5
[M-H]- 819.87302 314.9
[M+NH4]+ 838.91412 313.1
[M+K]+ 859.84346 226.7
[M+H-H2O]+ 803.87756 214.2
[M+HCOO]- 865.87850 304.0
[M+CH3COO]- 879.89415 257.0
[M+Na-2H]- 841.85497 202.8
[M]+ 820.87975 298.7
[M]- 820.88085 298.7
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.