PubChemLite - Chembl367383 (C35H47FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H47FN4O3/c1-5-40-33(20-30(37-40)18-25-10-12-31(13-11-25)43-6-2)26-14-16-38(17-15-26)21-28-22-39(34(24(3)4)35(41)42)23-32(28)27-8-7-9-29(36)19-27/h7-13,19-20,24,26,28,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t28-,32+,34+/m0/s1

InChIKey

SBOQQQJCTLABKQ-NWLDEYSWSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-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]+	591.37048	246.2
[M+Na]+	613.35242	245.9
[M-H]-	589.35592	253.0
[M+NH4]+	608.39702	245.5
[M+K]+	629.32636	239.0
[M+H-H2O]+	573.36046	232.2
[M+HCOO]-	635.36140	251.3
[M+CH3COO]-	649.37705	259.4
[M+Na-2H]-	611.33787	230.9
[M]+	590.36265	242.7
[M]-	590.36375	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.37048

246.2

[M+Na]+

613.35242

245.9

[M-H]-

589.35592

253.0

[M+NH4]+

608.39702

245.5

[M+K]+

629.32636

239.0

[M+H-H2O]+

573.36046

232.2

[M+HCOO]-

635.36140

251.3

[M+CH3COO]-

649.37705

259.4

[M+Na-2H]-

611.33787

230.9

[M]+

590.36265

242.7

[M]-

590.36375

242.7

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

Chembl367383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe