CID 33207

Brn 2800657

Structural Information

Molecular Formula
C28H28I6N4O8
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C28H28I6N4O8/c1-11(39)35-9-13-19(29)17(27(43)44)23(33)25(21(13)31)37-15(41)7-5-3-4-6-8-16(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
JHDUWYUIMCFVJL-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[[8-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-8-oxooctanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1309.6176 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1310.6249 257.0
[M+Na]+ 1332.6068 246.0
[M-H]- 1308.6103 362.2
[M+NH4]+ 1327.6514 362.1
[M+K]+ 1348.5808 253.6
[M+H-H2O]+ 1292.6149 248.7
[M+HCOO]- 1354.6158 361.0
[M+CH3COO]- 1368.6315 260.4
[M+Na-2H]- 1330.5923 312.5
[M]+ 1309.6171 358.0
[M]- 1309.6181 358.0
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.