CID 121481566

Ep4 receptor antagonist 2

Structural Information

Molecular Formula
C27H29N3O5
SMILES
CC(C)NC(=O)C1=CC2=C(C=C1)OCC[C@]23C[C@H]3C(=O)NC4=C(C=CC(=C4)C#N)CCCC(=O)O
InChI
InChI=1S/C27H29N3O5/c1-16(2)29-25(33)19-8-9-23-20(13-19)27(10-11-35-23)14-21(27)26(34)30-22-12-17(15-28)6-7-18(22)4-3-5-24(31)32/h6-9,12-13,16,21H,3-5,10-11,14H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t21-,27-/m0/s1
InChIKey
QSRLBYGDVFRMPT-IDISGSTGSA-N
Compound name
4-[4-cyano-2-[[(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

475.21072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.21800 213.3
[M+Na]+ 498.19994 223.1
[M+NH4]+ 493.24454 216.4
[M+K]+ 514.17388 214.6
[M-H]- 474.20344 216.7
[M+Na-2H]- 496.18539 216.3
[M]+ 475.21017 215.7
[M]- 475.21127 215.7
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

patents stripe