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]+ 821.887576 227.4
[M+Na]+ 843.869518 210.5
[M-H]- 819.873024 314.9
[M+NH4]+ 838.914123 313.1
[M+K]+ 859.843458 226.7
[M+H-H2O]+ 803.877560 214.2
[M+HCOO]- 865.878501 304.0
[M+CH3COO]- 879.894151 257.0
[M+Na-2H]- 841.854966 202.8
[M]+ 820.87975142 298.7
[M]- 820.88084858 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.