CID 45356728

1242934-32-2

Structural Information

Molecular Formula
C21H18F3NO4
SMILES
C1[C@@H](CN([C@@H]1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(F)(F)F
InChI
InChI=1S/C21H18F3NO4/c22-21(23,24)12-9-18(19(26)27)25(10-12)20(28)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,26,27)/t12-,18-/m0/s1
InChIKey
DCXXCVCUJUTXSF-SGTLLEGYSA-N
Compound name
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

405.1188 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12608 193.4
[M+Na]+ 428.10802 200.4
[M-H]- 404.11152 195.7
[M+NH4]+ 423.15262 207.5
[M+K]+ 444.08196 195.2
[M+H-H2O]+ 388.11606 184.6
[M+HCOO]- 450.11700 205.0
[M+CH3COO]- 464.13265 218.7
[M+Na-2H]- 426.09347 190.4
[M]+ 405.11825 190.7
[M]- 405.11935 190.7
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