CID 155858549

2580102-47-0

Structural Information

Molecular Formula
C21H18F3NO4
SMILES
C1[C@@H]([C@@]1(CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O)C(F)(F)F
InChI
InChI=1S/C21H18F3NO4/c22-21(23,24)17-9-20(17,18(26)27)11-25-19(28)29-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,25,28)(H,26,27)/t17-,20+/m0/s1
InChIKey
XICPEDRXBDGCPU-FXAWDEMLSA-N
Compound name
(1S,2S)-1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1188 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12608 183.8
[M+Na]+ 428.10802 192.6
[M-H]- 404.11152 187.5
[M+NH4]+ 423.15262 194.5
[M+K]+ 444.08196 186.8
[M+H-H2O]+ 388.11606 176.1
[M+HCOO]- 450.11700 198.3
[M+CH3COO]- 464.13265 222.7
[M+Na-2H]- 426.09347 186.6
[M]+ 405.11825 185.8
[M]- 405.11935 185.8
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.