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
4
Annotation Hits

5
References

363
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

literature stripe

Patent stripe

patents stripe