CID 44219292

Ralinepag

Structural Information

Molecular Formula
C23H26ClNO5
SMILES
C1CC(CCC1COCC(=O)O)COC(=O)N(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)
InChIKey
NPDKXVKJRHPDQT-UHFFFAOYSA-N
Compound name
2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

342
Patents

431.14996 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15724 200.6
[M+Na]+ 454.13918 202.4
[M-H]- 430.14268 208.5
[M+NH4]+ 449.18378 209.5
[M+K]+ 470.11312 198.7
[M+H-H2O]+ 414.14722 191.1
[M+HCOO]- 476.14816 213.8
[M+CH3COO]- 490.16381 226.8
[M+Na-2H]- 452.12463 198.9
[M]+ 431.14941 202.2
[M]- 431.15051 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.