CID 3067220

Va 5-140

Structural Information

Molecular Formula
C38H50I6N6O19
SMILES
C1C(C1O)N(C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)N[C@H](CO)C(CO)O)I)ON(C3CC3O)C4=C(C(=C(C(=C4I)C(=O)NC(CO)C(CO)O)I)C(=O)N[C@H](CO)C(CO)O)I
InChI
InChI=1S/C38H50I6N6O19/c39-27-23(35(65)45-11(3-51)19(61)7-55)29(41)33(30(42)24(27)36(66)46-12(4-52)20(62)8-56)49(15-1-17(15)59)69-50(16-2-18(16)60)34-31(43)25(37(67)47-13(5-53)21(63)9-57)28(40)26(32(34)44)38(68)48-14(6-54)22(64)10-58/h11-22,51-64H,1-10H2,(H,45,65)(H,46,66)(H,47,67)(H,48,68)/t11-,12?,13-,14?,15?,16?,17?,18?,19?,20?,21?,22?/m1/s1
InChIKey
CGIULJHSBNHLGG-YWCGHJHESA-N
Compound name
5-[(2-hydroxycyclopropyl)-[N-(2-hydroxycyclopropyl)-2,4,6-triiodo-3-(1,3,4-trihydroxybutan-2-ylcarbamoyl)-5-[[(2R)-1,3,4-trihydroxybutan-2-yl]carbamoyl]anilino]oxyamino]-2,4,6-triiodo-3-N-(1,3,4-trihydroxybutan-2-yl)-1-N-[(2R)-1,3,4-trihydroxybutan-2-yl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1655.7399 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1656.747176 310.6
[M+Na]+ 1678.729118 310.7
[M-H]- 1654.732624 311.2
[M+NH4]+ 1673.773723 310.7
[M+K]+ 1694.703058 310.0
[M+H-H2O]+ 1638.737160 308.1
[M+HCOO]- 1700.738101 310.7
[M+CH3COO]- 1714.753751 310.9
[M+Na-2H]- 1676.714566 314.5
[M]+ 1655.73935142 311.5
[M]- 1655.74044858 311.5
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.