CID 33211

Brn 2800768

Structural Information

Molecular Formula
C28H28I6N4O10
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C28H28I6N4O10/c1-11(39)35-9-13-19(29)17(27(43)44)23(33)25(21(13)31)37-15(41)3-5-47-7-8-48-6-4-16(42)38-26-22(32)14(10-36-12(2)40)20(30)18(24(26)34)28(45)46/h3-10H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H,45,46)
InChIKey
VAUQOMROEVVLQH-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[3-[2-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1341.6074 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1342.6147 279.0
[M+Na]+ 1364.5966 279.4
[M+NH4]+ 1359.6412 279.2
[M+K]+ 1380.5706 279.4
[M-H]- 1340.6001 279.3
[M+Na-2H]- 1362.5821 323.3
[M]+ 1341.6069 279.2
[M]- 1341.6079 279.2
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.