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
2
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]+ 410.157376 195.0
[M+Na]+ 432.139318 198.2
[M-H]- 408.142824 196.6
[M+NH4]+ 427.183923 204.2
[M+K]+ 448.113258 195.4
[M+H-H2O]+ 392.147360 183.5
[M+HCOO]- 454.148301 210.3
[M+CH3COO]- 468.163951 226.0
[M+Na-2H]- 430.124766 193.4
[M]+ 409.14955142 193.9
[M]- 409.15064858 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.