PubChemLite - Mrk-1 (C35H47FN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4C[C@@H](C[C@@H]4C5=CC(=CC=C5)F)N(C)[C@H](C(C)C)C(=O)O

InChI

InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)/t28-,31+,32-,34-/m1/s1

InChIKey

ZTENZJJCFACIAK-ADWVOTLJSA-N

Compound name

(2R)-2-[[(1R,3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic 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]+	575.37558	242.1
[M+Na]+	597.35752	240.4
[M-H]-	573.36102	251.1
[M+NH4]+	592.40212	243.5
[M+K]+	613.33146	234.4
[M+H-H2O]+	557.36556	228.5
[M+HCOO]-	619.36650	249.9
[M+CH3COO]-	633.38215	261.7
[M+Na-2H]-	595.34297	227.7
[M]+	574.36775	237.1
[M]-	574.36885	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.37558

242.1

[M+Na]+

597.35752

240.4

[M-H]-

573.36102

251.1

[M+NH4]+

592.40212

243.5

[M+K]+

613.33146

234.4

[M+H-H2O]+

557.36556

228.5

[M+HCOO]-

619.36650

249.9

[M+CH3COO]-

633.38215

261.7

[M+Na-2H]-

595.34297

227.7

[M]+

574.36775

237.1

[M]-

574.36885

237.1

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

Mrk-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe