CID 139600397

2230472-61-2

Structural Information

Molecular Formula
C21H20F3NO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCCC(F)(F)F)C(=O)O
InChI
InChI=1S/C21H20F3NO4/c22-21(23,24)11-5-10-18(19(26)27)25-20(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKey
RVXLFAQYYCBCAT-SFHVURJKSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6,6,6-trifluorohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.13443 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14171 194.0
[M+Na]+ 430.12365 199.1
[M-H]- 406.12715 193.4
[M+NH4]+ 425.16825 207.1
[M+K]+ 446.09759 194.4
[M+H-H2O]+ 390.13169 184.8
[M+HCOO]- 452.13263 207.6
[M+CH3COO]- 466.14828 222.7
[M+Na-2H]- 428.10910 194.2
[M]+ 407.13388 193.0
[M]- 407.13498 193.0
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.