PubChemLite - Chembl368823 (C35H47FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H47FN4O3/c1-6-40-32(20-29(37-40)18-24-10-12-30(43-5)13-11-24)25-14-16-38(17-15-25)21-27-22-39(33(34(41)42)35(2,3)4)23-31(27)26-8-7-9-28(36)19-26/h7-13,19-20,25,27,31,33H,6,14-18,21-23H2,1-5H3,(H,41,42)/t27-,31+,33-/m0/s1

InChIKey

WUOVQUPKHAFCDO-QOCRQHEPSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic 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]+	591.37048	247.1
[M+Na]+	613.35242	247.5
[M-H]-	589.35592	254.2
[M+NH4]+	608.39702	246.6
[M+K]+	629.32636	240.8
[M+H-H2O]+	573.36046	233.7
[M+HCOO]-	635.36140	251.5
[M+CH3COO]-	649.37705	258.6
[M+Na-2H]-	611.33787	234.1
[M]+	590.36265	243.6
[M]-	590.36375	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.37048

247.1

[M+Na]+

613.35242

247.5

[M-H]-

589.35592

254.2

[M+NH4]+

608.39702

246.6

[M+K]+

629.32636

240.8

[M+H-H2O]+

573.36046

233.7

[M+HCOO]-

635.36140

251.5

[M+CH3COO]-

649.37705

258.6

[M+Na-2H]-

611.33787

234.1

[M]+

590.36265

243.6

[M]-

590.36375

243.6

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

Chembl368823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe