CID 169490852

18f-rosmals

Structural Information

Molecular Formula
C25H38FN3O6
SMILES
[2H]C([2H])(COC(=O)C(CC)(CC)NC(=O)C1=NC(=C(C=C1)N2CC(C2)OC)OC[C@H]3C[C@@H]3CO)C([2H])([2H])C([2H])([2H])[18F]
InChI
InChI=1S/C25H38FN3O6/c1-4-25(5-2,24(32)34-11-7-6-10-26)28-22(31)20-8-9-21(29-13-19(14-29)33-3)23(27-20)35-16-18-12-17(18)15-30/h8-9,17-19,30H,4-7,10-16H2,1-3H3,(H,28,31)/t17-,18-/m1/s1/i6D2,7D2,10D2,26-1
InChIKey
NMJKUQBCOAIEMV-AOIFJDSLSA-N
Compound name
(2,2,3,3,4,4-hexadeuterio-4-(18F)fluoranylbutyl) 2-ethyl-2-[[6-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31467 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32195 227.6
[M+Na]+ 523.30389 227.0
[M-H]- 499.30739 229.6
[M+NH4]+ 518.34849 219.7
[M+K]+ 539.27783 226.7
[M+H-H2O]+ 483.31193 211.0
[M+HCOO]- 545.31287 235.3
[M+CH3COO]- 559.32852 246.4
[M+Na-2H]- 521.28934 227.9
[M]+ 500.31412 242.2
[M]- 500.31522 242.2
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.