CID 207385

Brn 0504482

Structural Information

Molecular Formula
C18H18I4N2O6
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCC[C@H]2C(=O)O)I)I)C(=O)O
InChI
InChI=1S/C18H18I4N2O6/c1-2-7(17(27)28)6-23-15(25)9-11(19)13(21)10(14(22)12(9)20)16(26)24-5-3-4-8(24)18(29)30/h7-8H,2-6H2,1H3,(H,23,25)(H,27,28)(H,29,30)/t7?,8-/m0/s1
InChIKey
GGYOQFVWWZRFAB-MQWKRIRWSA-N
Compound name
(2S)-1-[4-(2-carboxybutylcarbamoyl)-2,3,5,6-tetraiodobenzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

865.7344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.74168 199.8
[M+Na]+ 888.72362 184.1
[M-H]- 864.72712 192.4
[M+NH4]+ 883.76822 195.4
[M+K]+ 904.69756 198.4
[M+H-H2O]+ 848.73166 188.7
[M+HCOO]- 910.73260 196.8
[M+CH3COO]- 924.74825 251.5
[M+Na-2H]- 886.70907 178.3
[M]+ 865.73385 193.6
[M]- 865.73495 193.6
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.