CID 10218693

Rgx-104 free acid

Structural Information

Molecular Formula
C34H33ClF3NO3
SMILES
C[C@H](CCOC1=CC=CC(=C1)CC(=O)O)N(CC2=C(C(=CC=C2)C(F)(F)F)Cl)CC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
InChIKey
ZLJZDYOBXVOTSA-XMMPIXPASA-N
Compound name
2-[3-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

238
Patents

595.2101 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.21738 242.0
[M+Na]+ 618.19932 252.5
[M+NH4]+ 613.24392 245.4
[M+K]+ 634.17326 244.1
[M-H]- 594.20282 244.8
[M+Na-2H]- 616.18477 248.9
[M]+ 595.20955 244.4
[M]- 595.21065 244.4
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