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 312.6
[M+Na]+ 1508.7116 312.9
[M-H]- 1484.7151 312.7
[M+NH4]+ 1503.7562 364.6
[M+K]+ 1524.6856 311.4
[M+H-H2O]+ 1468.7197 310.4
[M+HCOO]- 1530.7206 362.7
[M+CH3COO]- 1544.7363 263.4
[M+Na-2H]- 1506.6971 315.8
[M]+ 1485.7219 314.1
[M]- 1485.7229 314.1
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.