CID 39935

Brn 2800851

Structural Information

Molecular Formula
C30H32I6N4O12
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I
InChI
InChI=1S/C30H32I6N4O12/c1-37-27(43)15-19(31)17(29(45)46)23(35)25(21(15)33)39-13(41)3-5-49-7-9-51-11-12-52-10-8-50-6-4-14(42)40-26-22(34)16(28(44)38-2)20(32)18(24(26)36)30(47)48/h3-12H2,1-2H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)(H,45,46)(H,47,48)
InChIKey
JVYKDNBEAASPBV-UHFFFAOYSA-N
Compound name
3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1401.6285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1402.6358 322.9
[M+Na]+ 1424.6177 279.9
[M+NH4]+ 1419.6623 279.7
[M+K]+ 1440.5917 322.7
[M-H]- 1400.6212 279.8
[M+Na-2H]- 1422.6032 323.9
[M]+ 1401.6280 279.6
[M]- 1401.6290 279.6
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.