PubChemLite - Ep4 receptor antagonist 2 (C27H29N3O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	476.21800	212.3
[M+Na]+	498.19994	223.7
[M-H]-	474.20344	220.2
[M+NH4]+	493.24454	217.1
[M+K]+	514.17388	214.9
[M+H-H2O]+	458.20798	201.6
[M+HCOO]-	520.20892	224.9
[M+CH3COO]-	534.22457	248.6
[M+Na-2H]-	496.18539	212.7
[M]+	475.21017	212.0
[M]-	475.21127	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.21800

212.3

[M+Na]+

498.19994

223.7

[M-H]-

474.20344

220.2

[M+NH4]+

493.24454

217.1

[M+K]+

514.17388

214.9

[M+H-H2O]+

458.20798

201.6

[M+HCOO]-

520.20892

224.9

[M+CH3COO]-

534.22457

248.6

[M+Na-2H]-

496.18539

212.7

[M]+

475.21017

212.0

[M]-

475.21127

212.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ep4 receptor antagonist 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe