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]+ 1656.7472 310.6
[M+Na]+ 1678.7291 310.7
[M-H]- 1654.7326 311.2
[M+NH4]+ 1673.7737 310.7
[M+K]+ 1694.7031 310.0
[M+H-H2O]+ 1638.7372 308.1
[M+HCOO]- 1700.7381 310.7
[M+CH3COO]- 1714.7538 310.9
[M+Na-2H]- 1676.7146 314.5
[M]+ 1655.7394 311.5
[M]- 1655.7404 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.