CID 60151939

1393124-08-7

Structural Information

Molecular Formula
C26H28F3N3O4
SMILES
CCC[C@@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CC(=C(C(=C2)C)N3C=C(C=N3)C(F)(F)F)C
InChI
InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1
InChIKey
IBDYYOQKQCCSDP-QFIPXVFZSA-N
Compound name
3-[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

33
Patents

503.2032 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21048 219.8
[M+Na]+ 526.19242 226.5
[M+NH4]+ 521.23702 220.5
[M+K]+ 542.16636 224.1
[M-H]- 502.19592 217.2
[M+Na-2H]- 524.17787 221.7
[M]+ 503.20265 219.4
[M]- 503.20375 219.4
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

patents stripe