CID 25067411

Dcfbc f-18

Structural Information

Molecular Formula
C16H19FN2O7S
SMILES
C1=CC(=CC=C1CSC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)[18F]
InChI
InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1/i17-1
InChIKey
IDTMSHGCAZPVLC-STUNTBJNSA-N
Compound name
(2S)-2-[[(1R)-1-carboxy-2-[(4-(18F)fluoranylphenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

226
Patents

401.09222 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09950 186.5
[M+Na]+ 424.08144 187.9
[M+NH4]+ 419.12604 186.8
[M+K]+ 440.05538 187.1
[M-H]- 400.08494 181.0
[M+Na-2H]- 422.06689 184.4
[M]+ 401.09167 184.4
[M]- 401.09277 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe