CID 10525558

1026723-45-4

Structural Information

Molecular Formula
C21H22F3NO4
SMILES
CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)C(=O)CCC(=O)O
InChI
InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28)
InChIKey
SAIPSZMZTANCFE-UHFFFAOYSA-N
Compound name
4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1501 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15738 195.0
[M+Na]+ 432.13932 198.2
[M-H]- 408.14282 196.6
[M+NH4]+ 427.18392 204.2
[M+K]+ 448.11326 195.4
[M+H-H2O]+ 392.14736 183.5
[M+HCOO]- 454.14830 210.3
[M+CH3COO]- 468.16395 226.0
[M+Na-2H]- 430.12477 193.4
[M]+ 409.14955 193.9
[M]- 409.15065 193.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.