CID 39909

51134-98-6

Structural Information

Molecular Formula
C36H44I6N4O12
SMILES
CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I
InChI
InChI=1S/C36H44I6N4O12/c1-3-5-21(47)43-17-19-27(37)25(35(51)52)31(41)33(29(19)39)45-23(49)7-9-55-11-13-57-15-16-58-14-12-56-10-8-24(50)46-34-30(40)20(18-44-22(48)6-4-2)28(38)26(32(34)42)36(53)54/h3-18H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)(H,53,54)
InChIKey
YJGUFGSANDGQNS-UHFFFAOYSA-N
Compound name
3-[(butanoylamino)methyl]-5-[3-[2-[2-[2-[3-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1485.7224 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1486.7297 280.4
[M+Na]+ 1508.7116 280.8
[M+NH4]+ 1503.7562 280.6
[M+K]+ 1524.6856 280.9
[M-H]- 1484.7151 280.6
[M+Na-2H]- 1506.6971 324.9
[M]+ 1485.7219 280.6
[M]- 1485.7229 280.6
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.