CID 71309621

1217451-08-5

Structural Information

Molecular Formula
C18H16FNO4
SMILES
[2H][C@@](CF)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C18H16FNO4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t16-/m1/s1/i16D
InChIKey
KIPSDRHXCAHLLL-QKHLJXARSA-N
Compound name
(2S)-2-deuterio-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1126 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11988 175.4
[M+Na]+ 353.10182 181.6
[M-H]- 329.10532 177.9
[M+NH4]+ 348.14642 191.8
[M+K]+ 369.07576 177.7
[M+H-H2O]+ 313.10986 168.1
[M+HCOO]- 375.11080 193.5
[M+CH3COO]- 389.12645 208.5
[M+Na-2H]- 351.08727 179.7
[M]+ 330.11205 176.6
[M]- 330.11315 176.6
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.