PubChemLite - Chembl173095 (C35H45FN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](CC6CCC6)C(=O)O

InChI

InChI=1S/C35H45FN4O2/c1-2-40-33(21-31(37-40)18-25-8-4-3-5-9-25)27-14-16-38(17-15-27)22-29-23-39(34(35(41)42)19-26-10-6-11-26)24-32(29)28-12-7-13-30(36)20-28/h3-5,7-9,12-13,20-21,26-27,29,32,34H,2,6,10-11,14-19,22-24H2,1H3,(H,41,42)/t29-,32+,34+/m0/s1

InChIKey

ZLYNHSASOQYQSU-ABAVYFCKSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic 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]+	573.35994	238.0
[M+Na]+	595.34188	235.6
[M-H]-	571.34538	246.1
[M+NH4]+	590.38648	231.5
[M+K]+	611.31582	230.8
[M+H-H2O]+	555.34992	218.0
[M+HCOO]-	617.35086	242.2
[M+CH3COO]-	631.36651	239.2
[M+Na-2H]-	593.32733	223.3
[M]+	572.35211	238.6
[M]-	572.35321	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.35994

238.0

[M+Na]+

595.34188

235.6

[M-H]-

571.34538

246.1

[M+NH4]+

590.38648

231.5

[M+K]+

611.31582

230.8

[M+H-H2O]+

555.34992

218.0

[M+HCOO]-

617.35086

242.2

[M+CH3COO]-

631.36651

239.2

[M+Na-2H]-

593.32733

223.3

[M]+

572.35211

238.6

[M]-

572.35321

238.6

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

Chembl173095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe