CID 124220556

Mip-1095 i-131

Structural Information

Molecular Formula
C19H25IN4O8
SMILES
C1=CC(=CC=C1NC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)[131I]
InChI
InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1/i20+4
InChIKey
LFEGKCKGGNXWDV-LUOJOMRDSA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-5-[(4-(131I)iodanylphenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

286
Patents

568.07336 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.08064 232.3
[M+Na]+ 591.06258 224.2
[M+NH4]+ 586.10718 231.5
[M+K]+ 607.03652 232.6
[M-H]- 567.06608 221.5
[M+Na-2H]- 589.04803 214.8
[M]+ 568.07281 225.6
[M]- 568.07391 225.6
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

patents stripe