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 252.7
[M+Na]+ 843.86952 264.7
[M+NH4]+ 838.91412 263.7
[M+K]+ 859.84346 263.4
[M-H]- 819.87302 264.7
[M+Na-2H]- 841.85497 225.6
[M]+ 820.87975 262.6
[M]- 820.88085 262.6
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.