CID 10345214

Ronacaleret

Structural Information

Molecular Formula
C25H31F2NO4
SMILES
CC(C)(CC1CC2=CC=CC=C2C1)NC[C@H](COC3=C(C(=CC(=C3)CCC(=O)O)F)F)O
InChI
InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1
InChIKey
FQJISUPNMFRIFZ-HXUWFJFHSA-N
Compound name
3-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

229
Patents

447.2221 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.22938 209.6
[M+Na]+ 470.21132 215.9
[M+NH4]+ 465.25592 213.0
[M+K]+ 486.18526 212.5
[M-H]- 446.21482 208.1
[M+Na-2H]- 468.19677 210.2
[M]+ 447.22155 209.5
[M]- 447.22265 209.5
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