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 310.8
[M+Na]+ 1424.6177 311.0
[M-H]- 1400.6212 310.8
[M+NH4]+ 1419.6623 310.9
[M+K]+ 1440.5917 309.7
[M+H-H2O]+ 1384.6258 308.6
[M+HCOO]- 1446.6267 310.9
[M+CH3COO]- 1460.6424 261.8
[M+Na-2H]- 1422.6032 314.0
[M]+ 1401.6280 312.3
[M]- 1401.6290 312.3
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.