CID 2761730

517905-86-1

Structural Information

Molecular Formula
C25H20F3NO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC(=O)O)C4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-5-11-19(21)22(13-23(30)31)29-24(32)33-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1
InChIKey
WUSGYGWDKAFPBR-JOCHJYFZSA-N
Compound name
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.13443 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14171 206.1
[M+Na]+ 478.12365 211.2
[M-H]- 454.12715 208.9
[M+NH4]+ 473.16825 216.8
[M+K]+ 494.09759 205.7
[M+H-H2O]+ 438.13169 195.5
[M+HCOO]- 500.13263 219.4
[M+CH3COO]- 514.14828 231.9
[M+Na-2H]- 476.10910 205.8
[M]+ 455.13388 204.4
[M]- 455.13498 204.4
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.